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

C13H17ClN4 — CID 107466060

IUPAC4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCn1ccnc1)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN4/c1-17(6-2-7-18-8-5-16-10-18)13-9-11(14)3-4-12(13)15/h3-5,8-10H,2,6-7,15H2,1H3
InChIKeyRJGQLCPAQKRFFV-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.65
Rot. Bonds5

About 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine

4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 107466060) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine
PubChem CID107466060
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCn1ccnc1)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN4/c1-17(6-2-7-18-8-5-16-10-18)13-9-11(14)3-4-12(13)15/h3-5,8-10H,2,6-7,15H2,1H3
InChIKeyRJGQLCPAQKRFFV-UHFFFAOYSA-N
XLogP2.65
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
CID 133376629
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-imidazol-1-yl-N-methylpropan-1-amine
CID 97020997
4-chloro-2-N-methyl-2-N-(3-phenylpropyl)benzene-1,2-diamine
CID 115468658
N-[2-(4-chlorophenoxy)ethyl]-3-imidazol-1-yl-N-methylpropan-1-amine
CID 18349582
N-(2-amino-5-chlorophenyl)-4-imidazol-1-ylbutanamide
CID 16788832
6,8-difluoro-N-(3-imidazol-1-ylpropyl)-N-methylquinolin-4-amine
CID 133494736
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228
2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
CID 133376620
N-(3-imidazol-1-ylpropyl)-N,2-dimethylquinolin-4-amine
CID 133376584
N'-(3-imidazol-1-ylpropyl)-N'-methylpentane-1,5-diamine
CID 107207249
8-fluoro-N-(3-imidazol-1-ylpropyl)-N,2-dimethylquinolin-4-amine
CID 133376570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine (CID 107466060) is 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine is CN(CCCn1ccnc1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is RJGQLCPAQKRFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-17(6-2-7-18-8-5-16-10-18)13-9-11(14)3-4-12(13)15/h3-5,8-10H,2,6-7,15H2,1H3.
What are the key properties of 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine?
4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 107466060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).