2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid

C16H14N2O3 — CID 63102352

IUPAC2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(OCc2cccc(C#N)c2)cc(C(=O)O)c1N
InChIInChI=1S/C16H14N2O3/c1-10-5-13(7-14(15(10)18)16(19)20)21-9-12-4-2-3-11(6-12)8-17/h2-7H,9,18H2,1H3,(H,19,20)
InChIKeyLRWPKRKFQQFWRY-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.73
Rot. Bonds4

About 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid

2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid (PubChem CID 63102352) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
PubChem CID63102352
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(OCc2cccc(C#N)c2)cc(C(=O)O)c1N
InChIInChI=1S/C16H14N2O3/c1-10-5-13(7-14(15(10)18)16(19)20)21-9-12-4-2-3-11(6-12)8-17/h2-7H,9,18H2,1H3,(H,19,20)
InChIKeyLRWPKRKFQQFWRY-UHFFFAOYSA-N
XLogP2.73
TPSA96.34 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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-5-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 63552597
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,4-dimethylbenzamide
CID 39501116
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid (CID 63102352) is 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid is Cc1cc(OCc2cccc(C#N)c2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is LRWPKRKFQQFWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-5-13(7-14(15(10)18)16(19)20)21-9-12-4-2-3-11(6-12)8-17/h2-7H,9,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid?
2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 63102352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).