N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine

C15H22ClN3 — CID 55097963

IUPACN-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
SMILESCc1ccc2c(c1)nc(CCl)n2CCN(C)C(C)C
InChIInChI=1S/C15H22ClN3/c1-11(2)18(4)7-8-19-14-6-5-12(3)9-13(14)17-15(19)10-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyVDUPNSWFNSHVGW-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.42
Rot. Bonds5

About N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine

N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine (PubChem CID 55097963) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
PubChem CID55097963
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC NameN-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
SMILESCc1ccc2c(c1)nc(CCl)n2CCN(C)C(C)C
InChIInChI=1S/C15H22ClN3/c1-11(2)18(4)7-8-19-14-6-5-12(3)9-13(14)17-15(19)10-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyVDUPNSWFNSHVGW-UHFFFAOYSA-N
XLogP3.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494126
2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
5-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]benzimidazol-2-amine
CID 106035839
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
2-(chloromethyl)-5-methyl-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79757744
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 43659969
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The IUPAC name of N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine (CID 55097963) is N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine is Cc1ccc2c(c1)nc(CCl)n2CCN(C)C(C)C.
What is the InChIKey of N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The InChIKey is VDUPNSWFNSHVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-11(2)18(4)7-8-19-14-6-5-12(3)9-13(14)17-15(19)10-16/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine has a molecular weight of 279.81 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine is sourced from PubChem (CID 55097963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).