N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine

C18H22BrN — CID 81354706

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN/c1-3-18(13-15-7-5-4-6-8-15)20-14(2)16-9-11-17(19)12-10-16/h4-12,14,18,20H,3,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyGHZSQUVQKYVTAX-PIVQAISJSA-N
MW332.29 g/mol
LogP5.12
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine (PubChem CID 81354706) 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-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine
PubChem CID81354706
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN/c1-3-18(13-15-7-5-4-6-8-15)20-14(2)16-9-11-17(19)12-10-16/h4-12,14,18,20H,3,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyGHZSQUVQKYVTAX-PIVQAISJSA-N
XLogP5.12
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 ≤ 55.12
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
N-[1-(4-bromophenyl)ethyl]hexan-3-amine
CID 63476564
N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
CID 81359942
N-[(1S)-1-(3-methylphenyl)ethyl]-1-phenylbutan-2-amine
CID 81363641
1-phenyl-N-(1-pyridin-3-ylethyl)butan-2-amine
CID 79007375
2-(4-bromophenyl)-1-(1-phenylethylamino)ethanol
CID 91423309
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
2-[1-(4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260594
1-(4-bromophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-2-amine
CID 43695926

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine (CID 81354706) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine is CCC(Cc1ccccc1)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine?
The InChIKey is GHZSQUVQKYVTAX-PIVQAISJSA-N. The full InChI is InChI=1S/C18H22BrN/c1-3-18(13-15-7-5-4-6-8-15)20-14(2)16-9-11-17(19)12-10-16/h4-12,14,18,20H,3,13H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine has a molecular weight of 332.29 g/mol, XLogP of 5.12, 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-2-amine is sourced from PubChem (CID 81354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).