CAS 23580-89-4 N-Methyl-3-phenylpropan-1-amine (HCID 35417)

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Basic information

CAS: 23580-89-4
Standard SMILES: CNCCCc1ccccc1
InChIKey: MLHBZVFOTDJTPK-UHFFFAOYSA-N
Molecular formula: C10H15N
Average molar mass: 149.23 g/mol
Monoisotopic mass: 149.12044948

Names & identifiers

Preferred name: N-Methyl-3-phenylpropan-1-amine
IUPAC: N-methyl-3-phenylpropan-1-amine
English name: Methyl-(3-phenyl-propyl)-amine
Molecular formula: C10H15N
Molecular weight: 149.23

Names & synonyms

23580-89-4N-methyl-3-phenylpropan-1-amineBENZENEPROPANAMINE, N-METHYL-PM142C9WRQUNII-PM142C9WRQMethyl(phenylpropyl)amine [USP]DTXSID90275301Fluoxetine hydrochloride impurity B [EP]METHYL(PHENYLPROPYL)AMINE [USP IMPURITY]FLUOXETINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]Methyl(phenylpropyl)amine (USP)Fluoxetine hydrochloride impurity B

Show more names

TIMTEC-BB SBB010169Fluoxetine EP IMpurity BFluoxertine EP impurity BFluoxetine impurity B CRSN-Methyl-benzenepropanaMineN-(3-Phenylpropyl)methylamineFluoxetine Related CoMpound B

METHYL(PHENYLPROPYL)AMINE (USP IMPURITY)FLUOXETINE HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:163704DTXCID00226748methyl(3-phenylpropyl)amineMethyl-(3-phenyl-propyl)-amineN-Methyl-3-phenylpropylamine(3-Phenylpropyl)methylamine

Database identifiers

CAS: 23580-89-4
PubChem CID: 35417
DTXSID: DTXSID90275301
ChEMBL: CHEMBL301755
UNII: PM142C9WRQ
EC Number: 808-830-2
Nikkaji: J259.628H

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 84.9

Physicochemical properties

Boiling point: 227 ℃ · 227℃
Density: 0.909 · 0.909
Flash point: 98 ℃ · 98℃
storage temp.: Refrigerator
solubility: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 10.6 · 10.60±0.10(Predicted)
color: Colourless to Pale Yellow
BRN: 2354870 · 2354870
Major Application: pharmaceutical (small molecule)
InChI: 1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKey: MLHBZVFOTDJTPK-UHFFFAOYSA-N
SMILES: CNCCCc1ccccc1
FDA UNII: 142 C9WRQ · PM142C9WRQ
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.