3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline

C16H16ClN3 — CID 60788267

IUPAC3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(N)c2)nc2cccc(Cl)c21
InChIInChI=1S/C16H16ClN3/c1-10(2)20-15-13(17)7-4-8-14(15)19-16(20)11-5-3-6-12(18)9-11/h3-10H,18H2,1-2H3
InChIKeyJOWLLLPQWBDBNM-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.52
Rot. Bonds2

About 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline

3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline (PubChem CID 60788267) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
PubChem CID60788267
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(N)c2)nc2cccc(Cl)c21
InChIInChI=1S/C16H16ClN3/c1-10(2)20-15-13(17)7-4-8-14(15)19-16(20)11-5-3-6-12(18)9-11/h3-10H,18H2,1-2H3
InChIKeyJOWLLLPQWBDBNM-UHFFFAOYSA-N
XLogP4.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 61399197
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
[4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-2-pyridinyl]methanamine
CID 114324638
2-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-4-methylaniline
CID 60786773
5-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)thiophen-2-amine
CID 60786771
2-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-4-methylthiophen-3-amine
CID 114915467
2-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-5-fluorophenol
CID 136789678
5-(7-chloro-1-ethylbenzimidazol-2-yl)pyridin-3-amine
CID 55166004
3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline
CID 95930147
3-amino-3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 61230072
(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-cyclopropylmethanamine
CID 55108333
5-(7-chloro-1-methylbenzimidazol-2-yl)-2-fluoroaniline
CID 54924343

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline (CID 60788267) is 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline is CC(C)n1c(-c2cccc(N)c2)nc2cccc(Cl)c21.
What is the InChIKey of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The InChIKey is JOWLLLPQWBDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-10(2)20-15-13(17)7-4-8-14(15)19-16(20)11-5-3-6-12(18)9-11/h3-10H,18H2,1-2H3.
What are the key properties of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline has a molecular weight of 285.78 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 60788267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).