2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole

C12H15ClN2 — CID 93257413

IUPAC2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c([C@@H](C)Cl)nc2ccccc21
InChIInChI=1S/C12H15ClN2/c1-8(2)15-11-7-5-4-6-10(11)14-12(15)9(3)13/h4-9H,1-3H3/t9-/m1/s1
InChIKeyHUXKEGYQICETHH-SECBINFHSA-N
MW222.72 g/mol
LogP3.92
Rot. Bonds2

About 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole

2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole (PubChem CID 93257413) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
PubChem CID93257413
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c([C@@H](C)Cl)nc2ccccc21
InChIInChI=1S/C12H15ClN2/c1-8(2)15-11-7-5-4-6-10(11)14-12(15)9(3)13/h4-9H,1-3H3/t9-/m1/s1
InChIKeyHUXKEGYQICETHH-SECBINFHSA-N
XLogP3.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.92
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

(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 25315233
(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethanamine;hydrochloride
CID 133143586
2-(1-chloroethyl)-1-[1-(4-chlorophenyl)ethyl]benzimidazole
CID 63546317
2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propan-1-amine;hydrochloride
CID 122169362
5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93258606
5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
CID 43666134
(R)-phenyl-(1-propan-2-ylbenzimidazol-2-yl)methanol
CID 799402
2-(diethoxymethyl)-1-propan-2-ylbenzimidazole
CID 63772166
2-fluoro-1-propan-2-ylbenzimidazole
CID 141105255
(S)-(1-propan-2-ylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 929475
2-(1-piperazin-1-ylethyl)-1-propan-2-ylbenzimidazole
CID 62316014
2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-propan-2-ylbenzimidazole
CID 6998169

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole (CID 93257413) is 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole is CC(C)n1c([C@@H](C)Cl)nc2ccccc21.
What is the InChIKey of 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The InChIKey is HUXKEGYQICETHH-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-8(2)15-11-7-5-4-6-10(11)14-12(15)9(3)13/h4-9H,1-3H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole has a molecular weight of 222.72 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 93257413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).