(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate

C15H22N2O2 — CID 81444238

IUPAC(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OC2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-9-4-3-5-11(6-9)19-15(18)12-7-10(2)8-13(16)14(12)17/h7-9,11H,3-6,16-17H2,1-2H3
InChIKeyZEIBWIJZZNPMPV-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds2

About (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate

(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate (PubChem CID 81444238) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
PubChem CID81444238
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OC2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-9-4-3-5-11(6-9)19-15(18)12-7-10(2)8-13(16)14(12)17/h7-9,11H,3-6,16-17H2,1-2H3
InChIKeyZEIBWIJZZNPMPV-UHFFFAOYSA-N
XLogP2.89
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl 2-amino-3,5-dimethylbenzoate
CID 63112719
(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873883
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(3-methylcyclohexyl) 2-amino-3-bromobenzoate
CID 55225158
(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
CID 78840311
(3-methylcyclohexyl) 2,5-dichloropyridine-4-carboxylate
CID 114929192
(3-methylcyclohexyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61310267
(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
CID 81091233
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate?
The IUPAC name of (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate (CID 81444238) is (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate is Cc1cc(N)c(N)c(C(=O)OC2CCCC(C)C2)c1.
What is the InChIKey of (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate?
The InChIKey is ZEIBWIJZZNPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-9-4-3-5-11(6-9)19-15(18)12-7-10(2)8-13(16)14(12)17/h7-9,11H,3-6,16-17H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate?
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate has a molecular weight of 262.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate is sourced from PubChem (CID 81444238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).