N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine

C12H16ClN3 — CID 106845045

IUPACN-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(NCCCCCl)nc2ccccc21
InChIInChI=1S/C12H16ClN3/c1-16-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)
InChIKeyPONBUBDFKXJATJ-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.00
Rot. Bonds5

About N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine

N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine (PubChem CID 106845045) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
PubChem CID106845045
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC NameN-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(NCCCCCl)nc2ccccc21
InChIInChI=1S/C12H16ClN3/c1-16-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)
InChIKeyPONBUBDFKXJATJ-UHFFFAOYSA-N
XLogP3.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylbenzimidazol-2-yl)amino]ethanethiol
CID 21226750
5-[(1-methylbenzimidazol-2-yl)amino]pentan-2-ol
CID 107269271
N-[4-(2-methoxyethoxy)butyl]-1-methylbenzimidazol-2-amine
CID 115735418
N-(3-cyclopentylpropyl)-1-methylbenzimidazol-2-amine
CID 106012665
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
N-(2-chloroethyl)-1-propylbenzimidazol-2-amine
CID 3066877
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylbenzimidazol-2-amine
CID 115455796
2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 122060919
1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzimidazol-2-amine
CID 103868131
2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
CID 53312832
N-(4-chlorobutyl)-3-methylquinoxalin-2-amine
CID 106845037
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 71983544

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine?
The IUPAC name of N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine (CID 106845045) is N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine is Cn1c(NCCCCCl)nc2ccccc21.
What is the InChIKey of N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine?
The InChIKey is PONBUBDFKXJATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-16-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15).
What are the key properties of N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine?
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine has a molecular weight of 237.73 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 106845045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).