2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline

C17H18ClN3 — CID 115472973

IUPAC2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc2ccc(Cl)cc2n1C(C)C
InChIInChI=1S/C17H18ClN3/c1-10(2)21-15-9-12(18)7-8-14(15)20-17(21)16-11(3)5-4-6-13(16)19/h4-10H,19H2,1-3H3
InChIKeyJTNSHCZSIHBSOM-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.83
Rot. Bonds2

About 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline

2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline (PubChem CID 115472973) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline
PubChem CID115472973
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc2ccc(Cl)cc2n1C(C)C
InChIInChI=1S/C17H18ClN3/c1-10(2)21-15-9-12(18)7-8-14(15)20-17(21)16-11(3)5-4-6-13(16)19/h4-10H,19H2,1-3H3
InChIKeyJTNSHCZSIHBSOM-UHFFFAOYSA-N
XLogP4.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.83
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

4-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-fluoroaniline
CID 107793667
5-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-amine
CID 115473071
5-chloro-2-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 62376051
6-chloro-1-[1-(2-methylphenyl)ethyl]benzimidazol-2-amine
CID 115470510
1-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310660
3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-5-ethylthiophen-2-amine
CID 115473018
(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methanamine;dihydrochloride
CID 112758022
3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)-4,5-dimethylthiophen-2-amine
CID 60785666
5-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-ol
CID 115473460
3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
CID 62946745
2-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3-fluoroaniline
CID 115473210
4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 115473043

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline?
The IUPAC name of 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline (CID 115472973) is 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline.
What is the SMILES notation for 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline?
The canonical SMILES for 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline is Cc1cccc(N)c1-c1nc2ccc(Cl)cc2n1C(C)C.
What is the InChIKey of 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline?
The InChIKey is JTNSHCZSIHBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-10(2)21-15-9-12(18)7-8-14(15)20-17(21)16-11(3)5-4-6-13(16)19/h4-10H,19H2,1-3H3.
What are the key properties of 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline?
2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline has a molecular weight of 299.81 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylaniline is sourced from PubChem (CID 115472973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).