5-[(1S)-1-aminopropyl]-2-bromoaniline

C9H13BrN2 — CID 130649492

IUPAC5-[(1S)-1-aminopropyl]-2-bromoaniline
SMILESCC[C@H](N)c1ccc(Br)c(N)c1
InChIInChI=1S/C9H13BrN2/c1-2-8(11)6-3-4-7(10)9(12)5-6/h3-5,8H,2,11-12H2,1H3/t8-/m0/s1
InChIKeyLZSRLUHBGDSCKA-QMMMGPOBSA-N
MW229.12 g/mol
LogP2.44
Rot. Bonds2

About 5-[(1S)-1-aminopropyl]-2-bromoaniline

5-[(1S)-1-aminopropyl]-2-bromoaniline (PubChem CID 130649492) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-[(1S)-1-aminopropyl]-2-bromoaniline.

Molecular Properties

Compound Name5-[(1S)-1-aminopropyl]-2-bromoaniline
PubChem CID130649492
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name5-[(1S)-1-aminopropyl]-2-bromoaniline
SMILESCC[C@H](N)c1ccc(Br)c(N)c1
InChIInChI=1S/C9H13BrN2/c1-2-8(11)6-3-4-7(10)9(12)5-6/h3-5,8H,2,11-12H2,1H3/t8-/m0/s1
InChIKeyLZSRLUHBGDSCKA-QMMMGPOBSA-N
XLogP2.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1S)-1-aminopropyl]-2-bromoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
(1R)-1-(4-bromo-3-chlorophenyl)propan-1-amine
CID 130699468
5-(1-aminopropyl)-2-chloroaniline
CID 67750170
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
5-(1-aminopropan-2-yl)-2-bromoaniline
CID 84692433
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
1-(3,5-dibromophenyl)propan-1-amine
CID 91121714
1-(3-bromo-4-fluorophenyl)-3-ethylpentan-1-amine
CID 82922100
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminopropyl]-2-bromoaniline?
The IUPAC name of 5-[(1S)-1-aminopropyl]-2-bromoaniline (CID 130649492) is 5-[(1S)-1-aminopropyl]-2-bromoaniline.
What is the SMILES notation for 5-[(1S)-1-aminopropyl]-2-bromoaniline?
The canonical SMILES for 5-[(1S)-1-aminopropyl]-2-bromoaniline is CC[C@H](N)c1ccc(Br)c(N)c1.
What is the InChIKey of 5-[(1S)-1-aminopropyl]-2-bromoaniline?
The InChIKey is LZSRLUHBGDSCKA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-2-8(11)6-3-4-7(10)9(12)5-6/h3-5,8H,2,11-12H2,1H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-aminopropyl]-2-bromoaniline?
5-[(1S)-1-aminopropyl]-2-bromoaniline has a molecular weight of 229.12 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminopropyl]-2-bromoaniline is sourced from PubChem (CID 130649492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).