N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine

C15H22BrN3 — CID 80680419

IUPACN-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine
SMILESCCC(CC)N(CCBr)c1nc2ccccc2n1C
InChIInChI=1S/C15H22BrN3/c1-4-12(5-2)19(11-10-16)15-17-13-8-6-7-9-14(13)18(15)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyDFHBVGXPLWNNPK-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.96
Rot. Bonds6

About N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine

N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine (PubChem CID 80680419) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine
PubChem CID80680419
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC NameN-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine
SMILESCCC(CC)N(CCBr)c1nc2ccccc2n1C
InChIInChI=1S/C15H22BrN3/c1-4-12(5-2)19(11-10-16)15-17-13-8-6-7-9-14(13)18(15)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyDFHBVGXPLWNNPK-UHFFFAOYSA-N
XLogP3.96
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.96
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

N-butyl-N,1-dimethylbenzimidazol-2-amine
CID 71723450
N-[(4-bromothiophen-2-yl)methyl]-N,1-dimethylbenzimidazol-2-amine
CID 115144026
N,1-dimethyl-N-(2-phenylethyl)benzimidazol-2-amine
CID 115144055
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
5-[methyl-(1-methylbenzimidazol-2-yl)amino]pentan-1-ol
CID 107203489
N,1-dimethyl-N-(1H-pyrrol-3-ylmethyl)benzimidazol-2-amine
CID 115144025
2-[(1-methylbenzimidazol-2-yl)-prop-2-enylamino]ethanol
CID 113341922
N',N'-diethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]propane-1,3-diamine
CID 43194800
1-(1-methylbenzimidazol-2-yl)pentane-2,3-diol
CID 103454668
N-(3-chloropropyl)-N-cyclobutyl-1-methylbenzimidazol-2-amine
CID 102871457
N-(cyclohexylmethyl)-N,1-dimethylbenzimidazol-2-amine
CID 115144037
N-[(1Z)-buta-1,3-dienyl]-N,1-dimethylbenzimidazol-2-amine
CID 155173890

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine (CID 80680419) is N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine is CCC(CC)N(CCBr)c1nc2ccccc2n1C.
What is the InChIKey of N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine?
The InChIKey is DFHBVGXPLWNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-4-12(5-2)19(11-10-16)15-17-13-8-6-7-9-14(13)18(15)3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine?
N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine has a molecular weight of 324.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1-methyl-N-pentan-3-ylbenzimidazol-2-amine is sourced from PubChem (CID 80680419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).