2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole

C16H21ClN2 — CID 114101196

IUPAC2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
SMILESCCC1(Cn2c(C(C)Cl)nc3cc(C)ccc32)CC1
InChIInChI=1S/C16H21ClN2/c1-4-16(7-8-16)10-19-14-6-5-11(2)9-13(14)18-15(19)12(3)17/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyQYOXTOGPFZVZCN-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.83
Rot. Bonds4

About 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole

2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole (PubChem CID 114101196) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
PubChem CID114101196
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
SMILESCCC1(Cn2c(C(C)Cl)nc3cc(C)ccc32)CC1
InChIInChI=1S/C16H21ClN2/c1-4-16(7-8-16)10-19-14-6-5-11(2)9-13(14)18-15(19)12(3)17/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyQYOXTOGPFZVZCN-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294982
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
CID 63545213
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
2-(1-chloroethyl)-5-methyl-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896957
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671
2-(1-chloroethyl)-5-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701247
2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
CID 83017764
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole (CID 114101196) is 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole is CCC1(Cn2c(C(C)Cl)nc3cc(C)ccc32)CC1.
What is the InChIKey of 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole?
The InChIKey is QYOXTOGPFZVZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-4-16(7-8-16)10-19-14-6-5-11(2)9-13(14)18-15(19)12(3)17/h5-6,9,12H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole?
2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole has a molecular weight of 276.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole is sourced from PubChem (CID 114101196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).