Basic information
- CAS
72072-16-3- Standard SMILES
CCCCc1ccc(N)c(C)c1- InChIKey
JTXOXRXZCAMPHL-UHFFFAOYSA-N- Molecular formula
- C11H17N
- Average molar mass
- 163.26 g/mol
- Monoisotopic mass
- 163.13609955
Names & identifiers
- Preferred name
- 4-Butyl-2-methylaniline
- IUPAC
- 4-butyl-2-methylaniline
- English name
- 4-Butyl-2-methylaniline
- Molecular formula
- C11H17N
- Molecular weight
- 163.26
Names & synonyms
4-Butyl-2-methylaniline72072-16-3Benzenamine, 4-butyl-2-methyl-DTXSID00342013RefChem:291187DTXCID20293093JTXOXRXZCAMPHL-UHFFFAOYSA-NBenzenamine,4-butyl-2-methyl-CHEMBL5418623MFCD001906604-butyl-2-methyl-aniline4-Butyl-2-methylbenzenamine; 2-Methyl-4-butylaniline;
Show more names
P-BUTYL-O-TOLUIDINE2-Methyl-4-butylaniline2-Methyl-4-n-butylaniline4-butyl-2-methylbenzenamine4-BUTYL-2-METHYLANILINE: TECH.
4-n-butyl-2-methylaniline4-butyl-2-methylphenylamine4-Butyl-2-methylaniline #SCHEMBL4638583SMIP004-7BDBM50271727SBB0877304-butyl-2-methylaniline, AldrichCPR
Database identifiers
- CAS
72072-16-3- PubChem CID
- 577772
- DTXSID
DTXSID00342013- ChEMBL
CHEMBL5418623- Nikkaji
- J308.946K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Boiling point
- 264.3 · 264.3±9.0 °C(Predicted)
- Density
- 0.939 · 0.939±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- pka
- 4.75 · 4.75±0.10(Predicted)
- form
- Oil
- color
- Red to Dark Brown
- InChI
- InChI=1S/C11H17N/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5,12H2,1-2H3
- InChIKey
- JTXOXRXZCAMPHL-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(CCCC)C=C1C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-53
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · WGK 3
- HS Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2921490090
- risk_code
- 20/21/22-53
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-Butyl-2-methylaniline is used for the preparation of a number of substituted acetamides which are antagonists of MDR proteins for treatment of drug-resistant cancers.
Upstream & downstream products
Downstream products
Suppliers31 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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