N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine

C13H16ClN3 — CID 115455796

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine
SMILESCn1c(NCC2(CCl)CC2)nc2ccccc21
InChIInChI=1S/C13H16ClN3/c1-17-11-5-3-2-4-10(11)16-12(17)15-9-13(8-14)6-7-13/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyINTBQUUAXREMDJ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.00
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine (PubChem CID 115455796) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine
PubChem CID115455796
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine
SMILESCn1c(NCC2(CCl)CC2)nc2ccccc21
InChIInChI=1S/C13H16ClN3/c1-17-11-5-3-2-4-10(11)16-12(17)15-9-13(8-14)6-7-13/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyINTBQUUAXREMDJ-UHFFFAOYSA-N
XLogP3.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-cyclopropylcyclopropyl)methyl]-1-methylbenzimidazol-2-amine
CID 103868357
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
2-[(1-methylbenzimidazol-2-yl)amino]ethanethiol
CID 21226750
N-(3-cyclopentylpropyl)-1-methylbenzimidazol-2-amine
CID 106012665
2-methyl-2-[(1-methylbenzimidazol-2-yl)amino]propan-1-ol
CID 923791
2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 122060919
N-[(1-cyclopropylcyclopropyl)methyl]-1-(1-methylbenzimidazol-2-yl)methanamine
CID 103838563
1-(1-methylbenzimidazol-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724272
5-[(1-methylbenzimidazol-2-yl)amino]pentan-2-ol
CID 107269271
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylbenzimidazol-2-amine
CID 103868375
N-(1-methylbenzimidazol-2-yl)formamide
CID 142858770
N-cyclopentyl-1-methylbenzimidazol-2-amine
CID 923815

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine (CID 115455796) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine is Cn1c(NCC2(CCl)CC2)nc2ccccc21.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine?
The InChIKey is INTBQUUAXREMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-11-5-3-2-4-10(11)16-12(17)15-9-13(8-14)6-7-13/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine has a molecular weight of 249.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 115455796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).