3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine

C12H15ClN4 — CID 104833984

IUPAC3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCCn1ccnc1
InChIInChI=1S/C12H15ClN4/c13-10-3-1-4-11(12(10)14)16-5-2-7-17-8-6-15-9-17/h1,3-4,6,8-9,16H,2,5,7,14H2
InChIKeyGPWHBAUQSJGRRF-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.62
Rot. Bonds5

About 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine

3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine (PubChem CID 104833984) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
PubChem CID104833984
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCCn1ccnc1
InChIInChI=1S/C12H15ClN4/c13-10-3-1-4-11(12(10)14)16-5-2-7-17-8-6-15-9-17/h1,3-4,6,8-9,16H,2,5,7,14H2
InChIKeyGPWHBAUQSJGRRF-UHFFFAOYSA-N
XLogP2.62
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
4-N-(2-chloro-3-pyridinyl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154198
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
CID 43455408
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
N'-(2,3-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3107625
8-N-(3-imidazol-1-ylpropyl)quinoline-5,8-diamine
CID 43450147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine (CID 104833984) is 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine is Nc1c(Cl)cccc1NCCCn1ccnc1.
What is the InChIKey of 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
The InChIKey is GPWHBAUQSJGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c13-10-3-1-4-11(12(10)14)16-5-2-7-17-8-6-15-9-17/h1,3-4,6,8-9,16H,2,5,7,14H2.
What are the key properties of 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine?
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine has a molecular weight of 250.73 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 104833984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).