(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate

C17H25NO2 — CID 63446798

IUPAC(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1N
InChIInChI=1S/C17H25NO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10,18H2,1-4H3
InChIKeyPESOPRIZIYZENR-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.95
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate

(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate (PubChem CID 63446798) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
PubChem CID63446798
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1N
InChIInChI=1S/C17H25NO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10,18H2,1-4H3
InChIKeyPESOPRIZIYZENR-UHFFFAOYSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate (CID 63446798) is (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1N.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate?
The InChIKey is PESOPRIZIYZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10,18H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate?
(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate has a molecular weight of 275.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate is sourced from PubChem (CID 63446798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).