N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine

C19H25N — CID 104893840

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
SMILESCc1cccc([C@H](C)NCCCCc2ccccc2)c1
InChIInChI=1S/C19H25N/c1-16-9-8-13-19(15-16)17(2)20-14-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,13,15,17,20H,6-7,12,14H2,1-2H3/t17-/m0/s1
InChIKeyVLHVVRQFKBUIKF-KRWDZBQOSA-N
MW267.42 g/mol
LogP4.67
Rot. Bonds7

About N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine

N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine (PubChem CID 104893840) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
PubChem CID104893840
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
SMILESCc1cccc([C@H](C)NCCCCc2ccccc2)c1
InChIInChI=1S/C19H25N/c1-16-9-8-13-19(15-16)17(2)20-14-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,13,15,17,20H,6-7,12,14H2,1-2H3/t17-/m0/s1
InChIKeyVLHVVRQFKBUIKF-KRWDZBQOSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
(1R)-1-(3-methylphenyl)-N-(2-phenylethyl)ethanamine
CID 81364217
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine (CID 104893840) is N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine is Cc1cccc([C@H](C)NCCCCc2ccccc2)c1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is VLHVVRQFKBUIKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N/c1-16-9-8-13-19(15-16)17(2)20-14-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,13,15,17,20H,6-7,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine?
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 267.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 104893840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).