3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine

C15H22ClN3 — CID 29075881

IUPAC3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C15H22ClN3/c1-3-18(4-2)10-7-11-19-14-9-6-5-8-13(14)17-15(19)12-16/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyYPVFXLRZGYLTQG-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.51
Rot. Bonds7

About 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine

3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 29075881) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
PubChem CID29075881
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C15H22ClN3/c1-3-18(4-2)10-7-11-19-14-9-6-5-8-13(14)17-15(19)12-16/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyYPVFXLRZGYLTQG-UHFFFAOYSA-N
XLogP3.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.51
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-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
CID 61064400
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 81136219
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
N,N-diethyl-3-[2-(4-ethylphenyl)benzimidazol-1-yl]propan-1-amine
CID 175453602
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine
CID 142131959

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine (CID 29075881) is 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCn1c(CCl)nc2ccccc21.
What is the InChIKey of 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is YPVFXLRZGYLTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-3-18(4-2)10-7-11-19-14-9-6-5-8-13(14)17-15(19)12-16/h5-6,8-9H,3-4,7,10-12H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 279.81 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 29075881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).