4-bromo-3-(3-chloropropyl)aniline

C9H11BrClN — CID 118834574

IUPAC4-bromo-3-(3-chloropropyl)aniline
SMILESNc1ccc(Br)c(CCCCl)c1
InChIInChI=1S/C9H11BrClN/c10-9-4-3-8(12)6-7(9)2-1-5-11/h3-4,6H,1-2,5,12H2
InChIKeySCACTPOZTMFAIC-UHFFFAOYSA-N
MW248.55 g/mol
LogP3.20
Rot. Bonds3

About 4-bromo-3-(3-chloropropyl)aniline

4-bromo-3-(3-chloropropyl)aniline (PubChem CID 118834574) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is 4-bromo-3-(3-chloropropyl)aniline.

Molecular Properties

Compound Name4-bromo-3-(3-chloropropyl)aniline
PubChem CID118834574
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name4-bromo-3-(3-chloropropyl)aniline
SMILESNc1ccc(Br)c(CCCCl)c1
InChIInChI=1S/C9H11BrClN/c10-9-4-3-8(12)6-7(9)2-1-5-11/h3-4,6H,1-2,5,12H2
InChIKeySCACTPOZTMFAIC-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858
3-bromo-4-butylaniline
CID 126973176
2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
4-(3-chloropropyl)aniline
CID 11805171
2-[2-(3-chloropropyl)phenyl]ethanamine
CID 67894995
4-bromo-2-(3-chloropropyl)benzaldehyde
CID 118834577
6-(2,5-dibromophenyl)hexan-1-amine
CID 65301155
2-(3-chloropropyl)-5-fluoroaniline
CID 118853666
5-(2,5-dibromophenyl)pentan-1-amine
CID 65301153
4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline
CID 115297673
4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
CID 115407534

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-chloropropyl)aniline?
The IUPAC name of 4-bromo-3-(3-chloropropyl)aniline (CID 118834574) is 4-bromo-3-(3-chloropropyl)aniline.
What is the SMILES notation for 4-bromo-3-(3-chloropropyl)aniline?
The canonical SMILES for 4-bromo-3-(3-chloropropyl)aniline is Nc1ccc(Br)c(CCCCl)c1.
What is the InChIKey of 4-bromo-3-(3-chloropropyl)aniline?
The InChIKey is SCACTPOZTMFAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN/c10-9-4-3-8(12)6-7(9)2-1-5-11/h3-4,6H,1-2,5,12H2.
What are the key properties of 4-bromo-3-(3-chloropropyl)aniline?
4-bromo-3-(3-chloropropyl)aniline has a molecular weight of 248.55 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-chloropropyl)aniline is sourced from PubChem (CID 118834574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).