4-(3,4,5-Trimethoxyphenethyl)aniline

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Basic information

CAS: 110997-90-5
Standard SMILES: COc1cc(CCc2ccc(N)cc2)cc(OC)c1OC
InChIKey: BPIQFCQFIYIISU-UHFFFAOYSA-N
Molecular formula: C17H21NO3
Average molar mass: 287.35 g/mol
Monoisotopic mass: 287.15214353

Names & identifiers

Preferred name: 4-(3,4,5-Trimethoxyphenethyl)aniline
IUPAC: 4-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline

Names & synonyms

110997-90-54-(3,4,5-Trimethoxyphenethyl)anilineRefChem:287460CHEMBL869284-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-phenylamine4-[2-(3,4,5-Trimethoxyphenyl)Ethyl]AnilineNSC631359SCHEMBL6483085DTXSID30327095BPIQFCQFIYIISU-UHFFFAOYSA-NBDBM50322061NSC-631359

Show more names

NCI60_010236PD1816694-[2-(3,5-Trimethoxyphenyl)Ethyl]Aniline4-[2-(3,4,5-trimethoxy-phenyl)ethyl]-phenylamine1-(4-Aminophenyl)-2-(3,4,5-trimethoxyphenyl)ethane

Database identifiers

CAS: 110997-90-5
PubChem CID: 364705
DTXSID: DTXSID30327095
ChEMBL: CHEMBL86928
Nikkaji: J421.383A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 278

Related reactions

2 records

New reaction record

HRID 488494As productuspto-grants-2005_12

HRID 1647294As productuspto-grants-1995_07

Compound notes

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