2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline

C21H21N3 — CID 123952526

IUPAC2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline
SMILESCc1ccccc1N1c2ccccc2N(c2ccccc2N)C1C
InChIInChI=1S/C21H21N3/c1-15-9-3-5-11-18(15)23-16(2)24(19-12-6-4-10-17(19)22)21-14-8-7-13-20(21)23/h3-14,16H,22H2,1-2H3
InChIKeyCKMKCPUDHWLIRE-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.21
Rot. Bonds2

About 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline

2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline (PubChem CID 123952526) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline.

Molecular Properties

Compound Name2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline
PubChem CID123952526
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline
SMILESCc1ccccc1N1c2ccccc2N(c2ccccc2N)C1C
InChIInChI=1S/C21H21N3/c1-15-9-3-5-11-18(15)23-16(2)24(19-12-6-4-10-17(19)22)21-14-8-7-13-20(21)23/h3-14,16H,22H2,1-2H3
InChIKeyCKMKCPUDHWLIRE-UHFFFAOYSA-N
XLogP5.21
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.21
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

(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
CID 175394275
CID 175394275
2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-3-amine
CID 155394624
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
5-methyl-1-(2-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79505477
1-(2-aminophenyl)-5-methylimidazolidin-2-one
CID 105445057
(2S)-1,2-dimethyl-3-(2-methylphenyl)imidazolidine
CID 121449628
CID 67897123
CID 67897123
2-methylaniline;dihydrochloride
CID 23331471
CID 159002136
CID 159002136
tris(2-methylaniline);phosphane
CID 158408493
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
CID 140944487

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline?
The IUPAC name of 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline (CID 123952526) is 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline.
What is the SMILES notation for 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline?
The canonical SMILES for 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline is Cc1ccccc1N1c2ccccc2N(c2ccccc2N)C1C.
What is the InChIKey of 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline?
The InChIKey is CKMKCPUDHWLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-15-9-3-5-11-18(15)23-16(2)24(19-12-6-4-10-17(19)22)21-14-8-7-13-20(21)23/h3-14,16H,22H2,1-2H3.
What are the key properties of 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline?
2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline has a molecular weight of 315.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline is sourced from PubChem (CID 123952526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).