(3-methylcyclohexyl) 3-amino-5-methoxybenzoate

C15H21NO3 — CID 81091233

IUPAC(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1
InChIInChI=1S/C15H21NO3/c1-10-4-3-5-13(6-10)19-15(17)11-7-12(16)9-14(8-11)18-2/h7-10,13H,3-6,16H2,1-2H3
InChIKeyQPWUYDXITHVXQN-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds3

About (3-methylcyclohexyl) 3-amino-5-methoxybenzoate

(3-methylcyclohexyl) 3-amino-5-methoxybenzoate (PubChem CID 81091233) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
PubChem CID81091233
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1
InChIInChI=1S/C15H21NO3/c1-10-4-3-5-13(6-10)19-15(17)11-7-12(16)9-14(8-11)18-2/h7-10,13H,3-6,16H2,1-2H3
InChIKeyQPWUYDXITHVXQN-UHFFFAOYSA-N
XLogP3.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039
(3-methylcyclohexyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61310267
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
N'-hydroxy-3-methoxy-5-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 103567551
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
CID 81444238
(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
CID 65373350
(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
CID 65373933
3-amino-5-methoxy-N-methyl-N-(4-methylcyclohexyl)benzamide
CID 78985060

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-amino-5-methoxybenzoate?
The IUPAC name of (3-methylcyclohexyl) 3-amino-5-methoxybenzoate (CID 81091233) is (3-methylcyclohexyl) 3-amino-5-methoxybenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-amino-5-methoxybenzoate?
The canonical SMILES for (3-methylcyclohexyl) 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1.
What is the InChIKey of (3-methylcyclohexyl) 3-amino-5-methoxybenzoate?
The InChIKey is QPWUYDXITHVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-4-3-5-13(6-10)19-15(17)11-7-12(16)9-14(8-11)18-2/h7-10,13H,3-6,16H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 3-amino-5-methoxybenzoate?
(3-methylcyclohexyl) 3-amino-5-methoxybenzoate has a molecular weight of 263.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81091233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).