4-phenylbutan-2-amine

• ChemBase ID: 89468
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: NC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)N
• InChI: InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3
• InChIKey: WECUIGDEWBNQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutan-2-amine
• IUPAC Traditional name: α-benzylisopropylamine
• Synonyms: 1-Methyl-3-phenylpropylamine; 3-Amino-1-phenylbutane; α-Methylbenzenepropanamine; (3-Aminobutyl)benzene; (RS)-1-Methyl-3-phenylpropylamine; (±)-1-Methyl-3-phenylpropylamine; (±)-3-Amino-1-phenylbutane; (±)-α-Methylbenzenepropanamine; 1-Phenyl-3-aminobutane; 2-Amino-4-phenylbutane; 4-Phenyl-2-aminobutane; 4-Phenyl-2-butanamine; DL-1-Methyl-3-phenylpropylamine; NSC 115524; 1-Methyl-3-phenylpropylamine; 3-Amino-1-phenylbutane; 4-Phenyl-2-butylamine; 1-Methyl-3-phenylpropylamine; 4-phenylbutan-2-amine; 1-Methyl-3-phenylpropylamine 98%; 3-氨基-1-苯基丁烷; 3-氨基-1-苯基丁烷; 4-苯基-2-丁胺; 1-甲基-3-苯基丙胺

Database IDs

• CAS Number: 22374-89-6
• EC Number: 244-942-2
• MDL Number: MFCD00008090
• Beilstein Number: 2413110
• PubChem SID: 24897138; 162076348
• PubChem CID: 31160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.77643716
• LogD (pH = 7.4): -0.3953231
• Log P: 2.248819
• Molar Refractivity: 48.3062 cm^3
• Polarizability: 19.212496 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C; -50°C
• Boiling Point: 220-222°C; 220-222°C; 228-232 °C(lit.)
• Flash Point: 208.4 °F; 97°C; 97°C(206°F); 98 °C
• Density: 0.922 g/mL at 25 °C(lit.); 0.928
• Refractive Index: 1.514; 1.5140; n20/D 1.514(lit.); n20/D 1.515

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Toxic/Air Sensitive/Store under Argon
• RTECS: UI3920000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2735; UN2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 24/25-34-52/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H402-H412; H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5CH2CH2CH(NH2)CH3

DETAILS

Sigma Aldrich - M70533

Packaging
25 g in glass bottle

Toronto Research Chemicals - M325470

1-Methyl-3-phenylpropylamine is used in the synthesis of N-substituted derivatives of (1-methyl-3- phenylpropyl)amine.