4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid

C16H15N3O2 — CID 65347579

IUPAC4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
SMILESCc1nc2ccc(NCc3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C16H15N3O2/c1-10-18-14-7-6-13(8-15(14)19-10)17-9-11-2-4-12(5-3-11)16(20)21/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRPKGNOGCOIWTSS-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.18
Rot. Bonds4

About 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid (PubChem CID 65347579) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
PubChem CID65347579
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
SMILESCc1nc2ccc(NCc3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C16H15N3O2/c1-10-18-14-7-6-13(8-15(14)19-10)17-9-11-2-4-12(5-3-11)16(20)21/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRPKGNOGCOIWTSS-UHFFFAOYSA-N
XLogP3.18
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62121977
N-(furan-3-ylmethyl)-2-methyl-3H-benzimidazol-5-amine
CID 55163006
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
N-[(2-ethylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62392283
4-amino-2,2-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115156908
2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine
CID 43232967
4-[(1H-indazol-5-ylamino)methyl]benzoic acid
CID 65347918
2-methyl-6-[(4-methylphenyl)methylamino]-3H-quinazolin-4-one
CID 137101004

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid (CID 65347579) is 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid is Cc1nc2ccc(NCc3ccc(C(=O)O)cc3)cc2[nH]1.
What is the InChIKey of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid?
The InChIKey is RPKGNOGCOIWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-18-14-7-6-13(8-15(14)19-10)17-9-11-2-4-12(5-3-11)16(20)21/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid?
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 65347579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).