4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate

C14H17ClN2O2 — CID 23551461

IUPAC4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C14H17ClN2O2/c1-11(18)19-9-5-4-8-17-13-7-3-2-6-12(13)16-14(17)10-15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyPMHMIFLREJUZKQ-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.12
Rot. Bonds6

About 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate

4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate (PubChem CID 23551461) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
PubChem CID23551461
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C14H17ClN2O2/c1-11(18)19-9-5-4-8-17-13-7-3-2-6-12(13)16-14(17)10-15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyPMHMIFLREJUZKQ-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 142160012
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987932
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine
CID 142131959
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
CID 114128388

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate?
The IUPAC name of 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate (CID 23551461) is 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate.
What is the SMILES notation for 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate?
The canonical SMILES for 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate is CC(=O)OCCCCn1c(CCl)nc2ccccc21.
What is the InChIKey of 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate?
The InChIKey is PMHMIFLREJUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-11(18)19-9-5-4-8-17-13-7-3-2-6-12(13)16-14(17)10-15/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate?
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate has a molecular weight of 280.76 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate is sourced from PubChem (CID 23551461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).