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

C18H22ClN — CID 81377753

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine
SMILESCCCC(N[C@@H](C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClN/c1-3-9-18(15-10-5-4-6-11-15)20-14(2)16-12-7-8-13-17(16)19/h4-8,10-14,18,20H,3,9H2,1-2H3/t14-,18?/m0/s1
InChIKeyBNGSPIYUAZMKBX-PIVQAISJSA-N
MW287.83 g/mol
LogP5.53
Rot. Bonds6

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

N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine (PubChem CID 81377753) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine
PubChem CID81377753
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine
SMILESCCCC(N[C@@H](C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClN/c1-3-9-18(15-10-5-4-6-11-15)20-14(2)16-12-7-8-13-17(16)19/h4-8,10-14,18,20H,3,9H2,1-2H3/t14-,18?/m0/s1
InChIKeyBNGSPIYUAZMKBX-PIVQAISJSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-[1-(2-chlorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755726
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
1-phenyl-N-propan-2-ylbutan-1-amine
CID 43177244
N-[1-(2,4-dimethylphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720327
N-[1-(2,5-dimethylphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720303
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-phenylbutan-1-amine
CID 43692482
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 81406430
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-phenylbutan-1-amine
CID 81369195
N-[1-(2,4-dibromophenyl)ethyl]-1-phenylbutan-1-amine
CID 60781859
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
1-(2-chlorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193599
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
CID 81359932

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine (CID 81377753) is N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine is CCCC(N[C@@H](C)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine?
The InChIKey is BNGSPIYUAZMKBX-PIVQAISJSA-N. The full InChI is InChI=1S/C18H22ClN/c1-3-9-18(15-10-5-4-6-11-15)20-14(2)16-12-7-8-13-17(16)19/h4-8,10-14,18,20H,3,9H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine has a molecular weight of 287.83 g/mol, XLogP of 5.53, 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]-1-phenylbutan-1-amine is sourced from PubChem (CID 81377753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).