(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine

C12H17BrClN — CID 97357838

IUPAC(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1
InChIKeyJDXFKIGOLHYIFB-VIFPVBQESA-N
MW290.63 g/mol
LogP4.24
Rot. Bonds4

About (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine

(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 97357838) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
PubChem CID97357838
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1
InChIKeyJDXFKIGOLHYIFB-VIFPVBQESA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
CID 104862320
N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867
(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 104862327
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104862306
3-[(4-bromo-2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 113471085
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115598223
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine (CID 97357838) is (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine is CC(C)[C@H](C)NCc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is JDXFKIGOLHYIFB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrClN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine?
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 290.63 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 97357838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).