N-(2-chloroethyl)-1-propylbenzimidazol-2-amine

C12H16ClN3 — CID 3066877

IUPACN-(2-chloroethyl)-1-propylbenzimidazol-2-amine
SMILESCCCn1c(NCCCl)nc2ccccc21
InChIInChI=1S/C12H16ClN3/c1-2-9-16-11-6-4-3-5-10(11)15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyKKTQMWJIPVTYIM-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.10
Rot. Bonds5

About N-(2-chloroethyl)-1-propylbenzimidazol-2-amine

N-(2-chloroethyl)-1-propylbenzimidazol-2-amine (PubChem CID 3066877) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-propylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-propylbenzimidazol-2-amine
PubChem CID3066877
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC NameN-(2-chloroethyl)-1-propylbenzimidazol-2-amine
SMILESCCCn1c(NCCCl)nc2ccccc21
InChIInChI=1S/C12H16ClN3/c1-2-9-16-11-6-4-3-5-10(11)15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyKKTQMWJIPVTYIM-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-piperazin-1-ylethyl)-1-propylbenzimidazol-2-amine
CID 978261
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
N-(2-methylphenyl)-1-propylbenzimidazol-2-amine
CID 829853
1-propyl-N-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 86782857
4-[2-(ethylamino)benzimidazol-1-yl]butan-2-one
CID 82359609
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
CID 75434623
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
N-[1-(2-ethoxyethyl)benzimidazol-2-yl]-N'-methyl-N'-propylethane-1,2-diamine
CID 156704942
4-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359745
(2E,4E)-N-(1-propylbenzimidazol-2-yl)hexa-2,4-dienamide
CID 38011370

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1-propylbenzimidazol-2-amine?
The IUPAC name of N-(2-chloroethyl)-1-propylbenzimidazol-2-amine (CID 3066877) is N-(2-chloroethyl)-1-propylbenzimidazol-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-1-propylbenzimidazol-2-amine?
The canonical SMILES for N-(2-chloroethyl)-1-propylbenzimidazol-2-amine is CCCn1c(NCCCl)nc2ccccc21.
What is the InChIKey of N-(2-chloroethyl)-1-propylbenzimidazol-2-amine?
The InChIKey is KKTQMWJIPVTYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-2-9-16-11-6-4-3-5-10(11)15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H,14,15).
What are the key properties of N-(2-chloroethyl)-1-propylbenzimidazol-2-amine?
N-(2-chloroethyl)-1-propylbenzimidazol-2-amine has a molecular weight of 237.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-propylbenzimidazol-2-amine is sourced from PubChem (CID 3066877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).