2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid

C16H14N2O3 — CID 116690577

IUPAC2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C16H14N2O3/c1-10-2-4-11(5-3-10)9-17-16-18-13-7-6-12(15(19)20)8-14(13)21-16/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRJKYVXQCTLBICI-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds4

About 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid

2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690577) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690577
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C16H14N2O3/c1-10-2-4-11(5-3-10)9-17-16-18-13-7-6-12(15(19)20)8-14(13)21-16/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRJKYVXQCTLBICI-UHFFFAOYSA-N
XLogP3.45
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691552
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116690577) is 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid is Cc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RJKYVXQCTLBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-2-4-11(5-3-10)9-17-16-18-13-7-6-12(15(19)20)8-14(13)21-16/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).