4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline

C21H19N3 — CID 92629106

IUPAC4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline
SMILESCc1ccccc1Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C21H19N3/c1-15-6-2-3-7-17(15)14-24-20-9-5-4-8-19(20)23-21(24)16-10-12-18(22)13-11-16/h2-13H,14,22H2,1H3
InChIKeyXJEVOEIKFXTXOP-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.64
Rot. Bonds3

About 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline

4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline (PubChem CID 92629106) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline
PubChem CID92629106
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline
SMILESCc1ccccc1Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C21H19N3/c1-15-6-2-3-7-17(15)14-24-20-9-5-4-8-19(20)23-21(24)16-10-12-18(22)13-11-16/h2-13H,14,22H2,1H3
InChIKeyXJEVOEIKFXTXOP-UHFFFAOYSA-N
XLogP4.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.64
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

1-[(2-methylphenyl)methyl]-2-phenylbenzimidazole
CID 1320430
4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629105
2-(3-methylphenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 17000755
2-(3-bromophenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 4202224
2-(4-methylphenyl)-1-(naphthalen-1-ylmethyl)benzimidazole
CID 18878804
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629103
2-(5-methylfuran-2-yl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 129161859
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
CID 10763839
CID 10763839
[2-[4-[1-(aminomethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]methanamine
CID 158757236
2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 17027842
2-(4-methylphenyl)-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 23963016

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline?
The IUPAC name of 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline (CID 92629106) is 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline?
The canonical SMILES for 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline is Cc1ccccc1Cn1c(-c2ccc(N)cc2)nc2ccccc21.
What is the InChIKey of 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline?
The InChIKey is XJEVOEIKFXTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-15-6-2-3-7-17(15)14-24-20-9-5-4-8-19(20)23-21(24)16-10-12-18(22)13-11-16/h2-13H,14,22H2,1H3.
What are the key properties of 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline?
4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline has a molecular weight of 313.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]aniline is sourced from PubChem (CID 92629106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).