N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine

C9H12BrClN2 — CID 103478055

IUPACN'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
SMILESNCCCNc1cccc(Cl)c1Br
InChIInChI=1S/C9H12BrClN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyWPNAGPDUOJPXRW-UHFFFAOYSA-N
MW263.57 g/mol
LogP2.86
Rot. Bonds4

About N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine

N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine (PubChem CID 103478055) has the molecular formula C9H12BrClN2 and a molecular weight of 263.57 g/mol. Its IUPAC name is N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
PubChem CID103478055
Molecular FormulaC9H12BrClN2
Molecular Weight263.57 g/mol
Exact Mass261.99
IUPAC NameN'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
SMILESNCCCNc1cccc(Cl)c1Br
InChIInChI=1S/C9H12BrClN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyWPNAGPDUOJPXRW-UHFFFAOYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 164647580
5-amino-N-(2-bromo-3-chlorophenyl)pentanamide
CID 103479361
N'-(2-bromo-3-chlorophenyl)-2-methylpropane-1,3-diamine
CID 130604497
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
methyl 3-(2-bromo-3-chloroanilino)propanoate
CID 103479005
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline
CID 107899336
2,3-dichloro-N-(3-fluoropropyl)aniline
CID 81106558
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
1-N-(2-bromo-3-chlorophenyl)-3-chlorobenzene-1,2-diamine
CID 103477400
N-(2,3-dichlorophenyl)-N'-(2,5-dichlorophenyl)ethane-1,2-diamine
CID 54809670

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine?
The IUPAC name of N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine (CID 103478055) is N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine is NCCCNc1cccc(Cl)c1Br.
What is the InChIKey of N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine?
The InChIKey is WPNAGPDUOJPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2.
What are the key properties of N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine?
N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine has a molecular weight of 263.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine is sourced from PubChem (CID 103478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).