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

C18H22BrN — CID 81359942

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)17-10-12-18(19)13-11-17/h3-7,10-15,20H,8-9H2,1-2H3/t14?,15-/m0/s1
InChIKeyDLWIWEKURBYECE-LOACHALJSA-N
MW332.29 g/mol
LogP5.12
Rot. Bonds6

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

N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine (PubChem CID 81359942) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
PubChem CID81359942
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)17-10-12-18(19)13-11-17/h3-7,10-15,20H,8-9H2,1-2H3/t14?,15-/m0/s1
InChIKeyDLWIWEKURBYECE-LOACHALJSA-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

(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 81352287
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43769191
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82775803
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-2-amine
CID 81354706
N,N-dimethyl-4-[1-(4-phenylbutan-2-ylamino)ethyl]benzenesulfonamide
CID 119129540
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
4-(4-methoxyphenyl)-N-(1-phenylethyl)butan-2-amine
CID 19981570
4-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]butan-2-amine
CID 81350768

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine (CID 81359942) is N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine?
The InChIKey is DLWIWEKURBYECE-LOACHALJSA-N. The full InChI is InChI=1S/C18H22BrN/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)17-10-12-18(19)13-11-17/h3-7,10-15,20H,8-9H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-4-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]-4-phenylbutan-2-amine is sourced from PubChem (CID 81359942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).