2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine

C28H25N5O — CID 167690149

IUPAC2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3cc(N)ccc3o2)cc1.Cc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
InChIInChI=1S/C14H13N3.C14H12N2O/c1-9-2-4-10(5-3-9)14-16-12-7-6-11(15)8-13(12)17-14;1-9-2-4-10(5-3-9)14-16-12-8-11(15)6-7-13(12)17-14/h2-8H,15H2,1H3,(H,16,17);2-8H,15H2,1H3
InChIKeyWUPLYXJPFCLGIX-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.51
Rot. Bonds2

About 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine

2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 167690149) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine
PubChem CID167690149
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3cc(N)ccc3o2)cc1.Cc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
InChIInChI=1S/C14H13N3.C14H12N2O/c1-9-2-4-10(5-3-9)14-16-12-7-6-11(15)8-13(12)17-14;1-9-2-4-10(5-3-9)14-16-12-8-11(15)6-7-13(12)17-14/h2-8H,15H2,1H3,(H,16,17);2-8H,15H2,1H3
InChIKeyWUPLYXJPFCLGIX-UHFFFAOYSA-N
XLogP6.51
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine
CID 4048122
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2,6-bis(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 59482293

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine (CID 167690149) is 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine is Cc1ccc(-c2nc3cc(N)ccc3o2)cc1.Cc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is WUPLYXJPFCLGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.C14H12N2O/c1-9-2-4-10(5-3-9)14-16-12-7-6-11(15)8-13(12)17-14;1-9-2-4-10(5-3-9)14-16-12-8-11(15)6-7-13(12)17-14/h2-8H,15H2,1H3,(H,16,17);2-8H,15H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 447.54 g/mol, XLogP of 6.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 167690149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).