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

C18H22BrN — CID 81359932

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
SMILESCCCC(N[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H22BrN/c1-3-7-18(16-8-5-4-6-9-16)20-14(2)15-10-12-17(19)13-11-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyDGZNAZNQMNDDCD-PIVQAISJSA-N
MW332.29 g/mol
LogP5.64
Rot. Bonds6

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

N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine (PubChem CID 81359932) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
PubChem CID81359932
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
SMILESCCCC(N[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H22BrN/c1-3-7-18(16-8-5-4-6-9-16)20-14(2)15-10-12-17(19)13-11-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyDGZNAZNQMNDDCD-PIVQAISJSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81350988
1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
CID 81350927
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
(2S)-2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 103729730
2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 55158261
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 81406430
N-[1-(2,4-dibromophenyl)ethyl]-1-phenylbutan-1-amine
CID 60781859
1-phenyl-N-propan-2-ylbutan-1-amine
CID 43177244
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-phenylbutan-1-amine
CID 81369195
1-phenyl-N-[(1R)-1-pyridin-3-ylethyl]butan-1-amine
CID 81406901

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine (CID 81359932) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine is CCCC(N[C@@H](C)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine?
The InChIKey is DGZNAZNQMNDDCD-PIVQAISJSA-N. The full InChI is InChI=1S/C18H22BrN/c1-3-7-18(16-8-5-4-6-9-16)20-14(2)15-10-12-17(19)13-11-15/h4-6,8-14,18,20H,3,7H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine has a molecular weight of 332.29 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 81359932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).