1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine

C18H22ClN — CID 81351382

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
SMILESCCCC(N[C@@H](C)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN/c1-3-7-18(16-10-12-17(19)13-11-16)20-14(2)15-8-5-4-6-9-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyUADQEPMABXYVRH-PIVQAISJSA-N
MW287.83 g/mol
LogP5.53
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine

1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine (PubChem CID 81351382) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
PubChem CID81351382
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
SMILESCCCC(N[C@@H](C)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN/c1-3-7-18(16-10-12-17(19)13-11-16)20-14(2)15-8-5-4-6-9-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyUADQEPMABXYVRH-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

1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
CID 81351612
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
CID 81359932
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 81406430
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
1-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398782
N-[(1S)-1-(2-chlorophenyl)ethyl]-1-phenylbutan-1-amine
CID 81377753
1-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43712916
1-phenyl-N-propan-2-ylbutan-1-amine
CID 43177244
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-phenylbutan-1-amine
CID 43692482
N-[(1S)-1-(3-chlorophenyl)ethyl]-1-phenylpentan-1-amine
CID 81361767

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine (CID 81351382) is 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine is CCCC(N[C@@H](C)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine?
The InChIKey is UADQEPMABXYVRH-PIVQAISJSA-N. The full InChI is InChI=1S/C18H22ClN/c1-3-7-18(16-10-12-17(19)13-11-16)20-14(2)15-8-5-4-6-9-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine?
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-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 1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine is sourced from PubChem (CID 81351382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).