4-[(1R)-1-aminopropyl]-3-bromoaniline

C9H13BrN2 — CID 131173181

IUPAC4-[(1R)-1-aminopropyl]-3-bromoaniline
SMILESCC[C@@H](N)c1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2/c1-2-9(12)7-4-3-6(11)5-8(7)10/h3-5,9H,2,11-12H2,1H3/t9-/m1/s1
InChIKeyXNBSJUBCEYBYQO-SECBINFHSA-N
MW229.12 g/mol
LogP2.44
Rot. Bonds2

About 4-[(1R)-1-aminopropyl]-3-bromoaniline

4-[(1R)-1-aminopropyl]-3-bromoaniline (PubChem CID 131173181) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-[(1R)-1-aminopropyl]-3-bromoaniline.

Molecular Properties

Compound Name4-[(1R)-1-aminopropyl]-3-bromoaniline
PubChem CID131173181
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-[(1R)-1-aminopropyl]-3-bromoaniline
SMILESCC[C@@H](N)c1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2/c1-2-9(12)7-4-3-6(11)5-8(7)10/h3-5,9H,2,11-12H2,1H3/t9-/m1/s1
InChIKeyXNBSJUBCEYBYQO-SECBINFHSA-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 4-[(1R)-1-aminopropyl]-3-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-amino-2-[(1R)-1-aminopropyl]phenol
CID 130738459
3-(1-aminopropyl)-4-methylaniline
CID 130000361
4-[(1S)-1-aminopropyl]-3-methoxyaniline
CID 130731352
(1R)-1-amino-1-(4-amino-2-bromophenyl)propan-2-ol
CID 130665651
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
4-amino-2-(1-aminopropyl)benzoic acid
CID 130001366
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605
(1S)-1-(2-bromo-5-iodophenyl)propan-1-amine
CID 130713970
1-(2-bromo-4-chlorophenyl)-2-ethoxyethanamine
CID 107994199
(1R)-1-(5-bromo-2-chlorophenyl)propan-1-amine;hydrochloride
CID 171203975
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopropyl]-3-bromoaniline?
The IUPAC name of 4-[(1R)-1-aminopropyl]-3-bromoaniline (CID 131173181) is 4-[(1R)-1-aminopropyl]-3-bromoaniline.
What is the SMILES notation for 4-[(1R)-1-aminopropyl]-3-bromoaniline?
The canonical SMILES for 4-[(1R)-1-aminopropyl]-3-bromoaniline is CC[C@@H](N)c1ccc(N)cc1Br.
What is the InChIKey of 4-[(1R)-1-aminopropyl]-3-bromoaniline?
The InChIKey is XNBSJUBCEYBYQO-SECBINFHSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-2-9(12)7-4-3-6(11)5-8(7)10/h3-5,9H,2,11-12H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-aminopropyl]-3-bromoaniline?
4-[(1R)-1-aminopropyl]-3-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 4-[(1R)-1-aminopropyl]-3-bromoaniline is sourced from PubChem (CID 131173181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).