(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate

C16H23NO3 — CID 107265580

IUPAC(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccc(O)c(N)c2)CC(C)(C)C1
InChIInChI=1S/C16H23NO3/c1-10-6-12(9-16(2,3)8-10)20-15(19)11-4-5-14(18)13(17)7-11/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3
InChIKeyCQLQSBDALVGTRC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.35
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate

(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate (PubChem CID 107265580) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
PubChem CID107265580
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccc(O)c(N)c2)CC(C)(C)C1
InChIInChI=1S/C16H23NO3/c1-10-6-12(9-16(2,3)8-10)20-15(19)11-4-5-14(18)13(17)7-11/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3
InChIKeyCQLQSBDALVGTRC-UHFFFAOYSA-N
XLogP3.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate (CID 107265580) is (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate is CC1CC(OC(=O)c2ccc(O)c(N)c2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate?
The InChIKey is CQLQSBDALVGTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-6-12(9-16(2,3)8-10)20-15(19)11-4-5-14(18)13(17)7-11/h4-5,7,10,12,18H,6,8-9,17H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate?
(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate has a molecular weight of 277.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate is sourced from PubChem (CID 107265580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).