2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole

C16H22ClN3 — CID 82336262

IUPAC2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)N1CCCCCC1
InChIInChI=1S/C16H22ClN3/c1-2-15(20-9-5-3-4-6-10-20)16-18-13-8-7-12(17)11-14(13)19-16/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyYKLKTEIBZXWWLH-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.54
Rot. Bonds3

About 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole

2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole (PubChem CID 82336262) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole
PubChem CID82336262
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)N1CCCCCC1
InChIInChI=1S/C16H22ClN3/c1-2-15(20-9-5-3-4-6-10-20)16-18-13-8-7-12(17)11-14(13)19-16/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyYKLKTEIBZXWWLH-UHFFFAOYSA-N
XLogP4.54
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylbenzimidazole
CID 11984
Benzimidazole, 2-butyl-
CID 22122
1H-Benzimidazol-2-amine, 6-chloro-
CID 21527
2-Ethylbenzimidazole
CID 15807
5-Chloro-2-methylbenzimidazole
CID 76063
1H-Benzimidazole-2-methanamine
CID 145820
5-chloro-1H-benzimidazole
CID 78599
5,6-Dichloro-2-(trifluoromethyl)-1H-benzimidazole
CID 16859
1H-Benzimidazole-2-pentanamine
CID 162387
2-Propyl-1H-benzimidazole
CID 21624
6-Chloro-1H-benzimidazole-2-methanol
CID 23383
6-Chloro-2-(trifluoromethyl)-1H-benzimidazole
CID 12607

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole (CID 82336262) is 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole is CCC(c1nc2ccc(Cl)cc2[nH]1)N1CCCCCC1.
What is the InChIKey of 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole?
The InChIKey is YKLKTEIBZXWWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-2-15(20-9-5-3-4-6-10-20)16-18-13-8-7-12(17)11-14(13)19-16/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole?
2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole has a molecular weight of 291.83 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)propyl]-6-chloro-1H-benzimidazole is sourced from PubChem (CID 82336262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).