4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine

C12H14ClN3 — CID 142131959

IUPAC4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine
SMILES[H]/N=C/CCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C12H14ClN3/c13-9-12-15-10-5-1-2-6-11(10)16(12)8-4-3-7-14/h1-2,5-7,14H,3-4,8-9H2/b14-7+
InChIKeyGKZGQGVUNPLKOQ-VGOFMYFVSA-N
MW235.72 g/mol
LogP3.20
Rot. Bonds5

About 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine

4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine (PubChem CID 142131959) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine.

Molecular Properties

Compound Name4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine
PubChem CID142131959
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine
SMILES[H]/N=C/CCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C12H14ClN3/c13-9-12-15-10-5-1-2-6-11(10)16(12)8-4-3-7-14/h1-2,5-7,14H,3-4,8-9H2/b14-7+
InChIKeyGKZGQGVUNPLKOQ-VGOFMYFVSA-N
XLogP3.20
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
2-(chloromethyl)-1-(2-thiophen-3-ylethyl)benzimidazole
CID 61477875
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63240109
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420447

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine?
The IUPAC name of 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine (CID 142131959) is 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine.
What is the SMILES notation for 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine?
The canonical SMILES for 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine is [H]/N=C/CCCn1c(CCl)nc2ccccc21.
What is the InChIKey of 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine?
The InChIKey is GKZGQGVUNPLKOQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-9-12-15-10-5-1-2-6-11(10)16(12)8-4-3-7-14/h1-2,5-7,14H,3-4,8-9H2/b14-7+.
What are the key properties of 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine?
4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine has a molecular weight of 235.72 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)benzimidazol-1-yl]butan-1-imine is sourced from PubChem (CID 142131959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).