3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid

C15H21NO3 — CID 114197231

IUPAC3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid
SMILESCC1CCCC(COc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-10-4-2-5-11(8-10)9-19-14-12(15(17)18)6-3-7-13(14)16/h3,6-7,10-11H,2,4-5,8-9,16H2,1H3,(H,17,18)
InChIKeyACRMTTCGNHMFGG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.17
Rot. Bonds4

About 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid

3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid (PubChem CID 114197231) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid
PubChem CID114197231
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid
SMILESCC1CCCC(COc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-10-4-2-5-11(8-10)9-19-14-12(15(17)18)6-3-7-13(14)16/h3,6-7,10-11H,2,4-5,8-9,16H2,1H3,(H,17,18)
InChIKeyACRMTTCGNHMFGG-UHFFFAOYSA-N
XLogP3.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 107077325
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
3-amino-2-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 107077355
methyl 3-amino-2-(3-methylcyclohexyl)oxybenzoate
CID 112579722
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-methoxybenzoic acid
CID 19849158
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid?
The IUPAC name of 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid (CID 114197231) is 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid is CC1CCCC(COc2c(N)cccc2C(=O)O)C1.
What is the InChIKey of 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid?
The InChIKey is ACRMTTCGNHMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-4-2-5-11(8-10)9-19-14-12(15(17)18)6-3-7-13(14)16/h3,6-7,10-11H,2,4-5,8-9,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid?
3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid is sourced from PubChem (CID 114197231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).