N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine

C10H12ClN3 — CID 115262747

IUPACN-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine
SMILESCc1nc2cc(NCCl)ccc2n1C
InChIInChI=1S/C10H12ClN3/c1-7-13-9-5-8(12-6-11)3-4-10(9)14(7)2/h3-5,12H,6H2,1-2H3
InChIKeyLURHCVOZAFMGAS-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.49
Rot. Bonds2

About N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine

N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine (PubChem CID 115262747) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine
PubChem CID115262747
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC NameN-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine
SMILESCc1nc2cc(NCCl)ccc2n1C
InChIInChI=1S/C10H12ClN3/c1-7-13-9-5-8(12-6-11)3-4-10(9)14(7)2/h3-5,12H,6H2,1-2H3
InChIKeyLURHCVOZAFMGAS-UHFFFAOYSA-N
XLogP2.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine?
The IUPAC name of N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine (CID 115262747) is N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine.
What is the SMILES notation for N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine?
The canonical SMILES for N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine is Cc1nc2cc(NCCl)ccc2n1C.
What is the InChIKey of N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine?
The InChIKey is LURHCVOZAFMGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-7-13-9-5-8(12-6-11)3-4-10(9)14(7)2/h3-5,12H,6H2,1-2H3.
What are the key properties of N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine?
N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine has a molecular weight of 209.68 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine is sourced from PubChem (CID 115262747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).