(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine

C9H11BrClN — CID 130730966

IUPAC(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H11BrClN/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3/t6-/m0/s1
InChIKeyPVOFIAULUMRORW-LURJTMIESA-N
MW248.55 g/mol
LogP2.99
Rot. Bonds2

About (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine

(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine (PubChem CID 130730966) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
PubChem CID130730966
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H11BrClN/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3/t6-/m0/s1
InChIKeyPVOFIAULUMRORW-LURJTMIESA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
CID 81160444
1-(4-bromo-3-chlorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 81296108
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
CID 107661694
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
CID 81160849
1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorophenyl]propan-2-amine
CID 81160448
1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-amine
CID 83230541

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine?
The IUPAC name of (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine (CID 130730966) is (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine?
The canonical SMILES for (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine is C[C@H](N)Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine?
The InChIKey is PVOFIAULUMRORW-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrClN/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine?
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine has a molecular weight of 248.55 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine is sourced from PubChem (CID 130730966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).