1-bromo-1-phenylpropan-2-amine

C9H12BrN — CID 12709385

IUPAC1-bromo-1-phenylpropan-2-amine
SMILESCC(N)C(Br)c1ccccc1
InChIInChI=1S/C9H12BrN/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3
InChIKeyWZBIDRYMKIQUCN-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.47
Rot. Bonds2

About 1-bromo-1-phenylpropan-2-amine

1-bromo-1-phenylpropan-2-amine (PubChem CID 12709385) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 1-bromo-1-phenylpropan-2-amine.

Molecular Properties

Compound Name1-bromo-1-phenylpropan-2-amine
PubChem CID12709385
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name1-bromo-1-phenylpropan-2-amine
SMILESCC(N)C(Br)c1ccccc1
InChIInChI=1S/C9H12BrN/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3
InChIKeyWZBIDRYMKIQUCN-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
1-bromoethylbenzene
CID 11454
ethane;(1R)-1-phenylethanamine
CID 142977390
bromo(phenyl)methanamine;hydroiodide
CID 175393432
(2S,3S)-3-methyl-4,4-diphenylbutan-2-amine
CID 59951948
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2R,3S)-2-amino-3-bromo-3-phenylpropan-1-ol
CID 10988050
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
4-(1-bromo-1-phenylpropan-2-yl)pyridine
CID 66452433
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
2-aminopropanoic acid;bromobenzene
CID 174728790

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-phenylpropan-2-amine?
The IUPAC name of 1-bromo-1-phenylpropan-2-amine (CID 12709385) is 1-bromo-1-phenylpropan-2-amine.
What is the SMILES notation for 1-bromo-1-phenylpropan-2-amine?
The canonical SMILES for 1-bromo-1-phenylpropan-2-amine is CC(N)C(Br)c1ccccc1.
What is the InChIKey of 1-bromo-1-phenylpropan-2-amine?
The InChIKey is WZBIDRYMKIQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3.
What are the key properties of 1-bromo-1-phenylpropan-2-amine?
1-bromo-1-phenylpropan-2-amine has a molecular weight of 214.11 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-phenylpropan-2-amine is sourced from PubChem (CID 12709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).