N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine

C18H21BrClN — CID 82775803

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H21BrClN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)17-11-10-16(19)12-18(17)20/h3-7,10-14,21H,8-9H2,1-2H3
InChIKeyUKUNNJUHXZBQRJ-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.77
Rot. Bonds6

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine (PubChem CID 82775803) has the molecular formula C18H21BrClN and a molecular weight of 366.73 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
PubChem CID82775803
Molecular FormulaC18H21BrClN
Molecular Weight366.73 g/mol
Exact Mass365.05
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H21BrClN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)17-11-10-16(19)12-18(17)20/h3-7,10-14,21H,8-9H2,1-2H3
InChIKeyUKUNNJUHXZBQRJ-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
N-[1-(2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43078952
N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
CID 81359942
N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338
N-[1-(2-methylphenyl)ethyl]-4-phenylbutan-2-amine
CID 43096454
N-[(1S)-1-(2-methylphenyl)ethyl]-4-phenylbutan-2-amine
CID 81374312
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 81352287
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-phenylacetic acid
CID 82775621
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-pyrazol-1-ylpropan-2-amine
CID 82774489
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
N-[1-(2,5-difluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43110371

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine (CID 82775803) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine?
The InChIKey is UKUNNJUHXZBQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)17-11-10-16(19)12-18(17)20/h3-7,10-14,21H,8-9H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine has a molecular weight of 366.73 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 82775803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).