N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine

C18H22ClN — CID 81377419

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
SMILESCC(CCN[C@@H](C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClN/c1-14(16-8-4-3-5-9-16)12-13-20-15(2)17-10-6-7-11-18(17)19/h3-11,14-15,20H,12-13H2,1-2H3/t14?,15-/m0/s1
InChIKeyAXOAEYNIPRUODN-LOACHALJSA-N
MW287.83 g/mol
LogP5.18
Rot. Bonds6

About N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine (PubChem CID 81377419) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
PubChem CID81377419
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
SMILESCC(CCN[C@@H](C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClN/c1-14(16-8-4-3-5-9-16)12-13-20-15(2)17-10-6-7-11-18(17)19/h3-11,14-15,20H,12-13H2,1-2H3/t14?,15-/m0/s1
InChIKeyAXOAEYNIPRUODN-LOACHALJSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63463879
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3-diethoxypropan-1-amine
CID 81378294
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-phenylbutan-1-amine
CID 107875843
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
4-[1-(2-chlorophenyl)ethylamino]-1-methoxybutan-2-ol
CID 103906081
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
(1S)-1-(2-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81378406

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine (CID 81377419) is N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine is CC(CCN[C@@H](C)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine?
The InChIKey is AXOAEYNIPRUODN-LOACHALJSA-N. The full InChI is InChI=1S/C18H22ClN/c1-14(16-8-4-3-5-9-16)12-13-20-15(2)17-10-6-7-11-18(17)19/h3-11,14-15,20H,12-13H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine has a molecular weight of 287.83 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 81377419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).