4-(chloromethyl)-1H-benzimidazole-2,5-diamine

C8H9ClN4 — CID 131080307

IUPAC4-(chloromethyl)-1H-benzimidazole-2,5-diamine
SMILESNc1nc2c(CCl)c(N)ccc2[nH]1
InChIInChI=1S/C8H9ClN4/c9-3-4-5(10)1-2-6-7(4)13-8(11)12-6/h1-2H,3,10H2,(H3,11,12,13)
InChIKeyVCVMPMWEQGTBJV-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.47
Rot. Bonds1

About 4-(chloromethyl)-1H-benzimidazole-2,5-diamine

4-(chloromethyl)-1H-benzimidazole-2,5-diamine (PubChem CID 131080307) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 4-(chloromethyl)-1H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name4-(chloromethyl)-1H-benzimidazole-2,5-diamine
PubChem CID131080307
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name4-(chloromethyl)-1H-benzimidazole-2,5-diamine
SMILESNc1nc2c(CCl)c(N)ccc2[nH]1
InChIInChI=1S/C8H9ClN4/c9-3-4-5(10)1-2-6-7(4)13-8(11)12-6/h1-2H,3,10H2,(H3,11,12,13)
InChIKeyVCVMPMWEQGTBJV-UHFFFAOYSA-N
XLogP1.47
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(bromomethyl)-1H-benzimidazol-2-amine
CID 130883683
4-ethyl-2-methyl-1H-benzimidazol-5-amine
CID 54347132
1H-benzimidazole-2,4-diamine;hydrochloride
CID 169014009
5-chloro-4-methyl-1H-benzimidazol-2-amine
CID 84618510
4-chloro-1H-imidazo[4,5-c]pyridin-2-amine
CID 89405485
4-bromo-5-methyl-1H-benzimidazol-2-amine
CID 130051699
2-amino-4-bromo-1H-benzimidazole-5-carbonyl chloride
CID 131092660
5-ethoxy-4-fluoro-1H-benzimidazol-2-amine
CID 141151606
5-nitro-1H-benzimidazole-2,4-diamine
CID 131052112
4-bromo-5-methoxy-1H-benzimidazol-2-amine
CID 118526223
4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride
CID 141030572
4-prop-2-enyl-1H-benzimidazol-2-amine
CID 66897302

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1H-benzimidazole-2,5-diamine?
The IUPAC name of 4-(chloromethyl)-1H-benzimidazole-2,5-diamine (CID 131080307) is 4-(chloromethyl)-1H-benzimidazole-2,5-diamine.
What is the SMILES notation for 4-(chloromethyl)-1H-benzimidazole-2,5-diamine?
The canonical SMILES for 4-(chloromethyl)-1H-benzimidazole-2,5-diamine is Nc1nc2c(CCl)c(N)ccc2[nH]1.
What is the InChIKey of 4-(chloromethyl)-1H-benzimidazole-2,5-diamine?
The InChIKey is VCVMPMWEQGTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4/c9-3-4-5(10)1-2-6-7(4)13-8(11)12-6/h1-2H,3,10H2,(H3,11,12,13).
What are the key properties of 4-(chloromethyl)-1H-benzimidazole-2,5-diamine?
4-(chloromethyl)-1H-benzimidazole-2,5-diamine has a molecular weight of 196.64 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1H-benzimidazole-2,5-diamine is sourced from PubChem (CID 131080307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).