(4,4-dimethylcyclohexyl) 3-aminobenzoate

C15H21NO2 — CID 114341469

IUPAC(4,4-dimethylcyclohexyl) 3-aminobenzoate
SMILESCC1(C)CCC(OC(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H21NO2/c1-15(2)8-6-13(7-9-15)18-14(17)11-4-3-5-12(16)10-11/h3-5,10,13H,6-9,16H2,1-2H3
InChIKeyYWRUQAXZBVTOPE-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 3-aminobenzoate

(4,4-dimethylcyclohexyl) 3-aminobenzoate (PubChem CID 114341469) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 3-aminobenzoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 3-aminobenzoate
PubChem CID114341469
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4,4-dimethylcyclohexyl) 3-aminobenzoate
SMILESCC1(C)CCC(OC(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H21NO2/c1-15(2)8-6-13(7-9-15)18-14(17)11-4-3-5-12(16)10-11/h3-5,10,13H,6-9,16H2,1-2H3
InChIKeyYWRUQAXZBVTOPE-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate
CID 114341556
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
CID 114341474
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
cyclobutyl 3-methylbenzoate
CID 530470
cyclopentyl 3-hydroxybenzoate
CID 82096879
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
3-amino-N-(1,4-dimethylcyclohexyl)benzamide
CID 119765803

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 3-aminobenzoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 3-aminobenzoate (CID 114341469) is (4,4-dimethylcyclohexyl) 3-aminobenzoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 3-aminobenzoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 3-aminobenzoate is CC1(C)CCC(OC(=O)c2cccc(N)c2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 3-aminobenzoate?
The InChIKey is YWRUQAXZBVTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2)8-6-13(7-9-15)18-14(17)11-4-3-5-12(16)10-11/h3-5,10,13H,6-9,16H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 3-aminobenzoate?
(4,4-dimethylcyclohexyl) 3-aminobenzoate has a molecular weight of 247.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 3-aminobenzoate is sourced from PubChem (CID 114341469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).