(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate

C15H21NO3 — CID 114341556

IUPAC(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(N)c(O)c2)CC1
InChIInChI=1S/C15H21NO3/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11,17H,5-8,16H2,1-2H3
InChIKeyUSHDACXZXWLXLA-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.10
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate

(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate (PubChem CID 114341556) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate
PubChem CID114341556
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(N)c(O)c2)CC1
InChIInChI=1S/C15H21NO3/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11,17H,5-8,16H2,1-2H3
InChIKeyUSHDACXZXWLXLA-UHFFFAOYSA-N
XLogP3.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate (CID 114341556) is (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate is CC1(C)CCC(OC(=O)c2ccc(N)c(O)c2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate?
The InChIKey is USHDACXZXWLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)7-5-11(6-8-15)19-14(18)10-3-4-12(16)13(17)9-10/h3-4,9,11,17H,5-8,16H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate?
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate has a molecular weight of 263.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate is sourced from PubChem (CID 114341556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).