(4-methylcyclohexyl) 3,5-diaminobenzoate

C14H20N2O2 — CID 61309628

IUPAC(4-methylcyclohexyl) 3,5-diaminobenzoate
SMILESCC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C14H20N2O2/c1-9-2-4-13(5-3-9)18-14(17)10-6-11(15)8-12(16)7-10/h6-9,13H,2-5,15-16H2,1H3
InChIKeyVYHDYMWDHISXTQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds2

About (4-methylcyclohexyl) 3,5-diaminobenzoate

(4-methylcyclohexyl) 3,5-diaminobenzoate (PubChem CID 61309628) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3,5-diaminobenzoate
PubChem CID61309628
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-methylcyclohexyl) 3,5-diaminobenzoate
SMILESCC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C14H20N2O2/c1-9-2-4-13(5-3-9)18-14(17)10-6-11(15)8-12(16)7-10/h6-9,13H,2-5,15-16H2,1H3
InChIKeyVYHDYMWDHISXTQ-UHFFFAOYSA-N
XLogP2.59
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.59
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

(4-methylcyclohexyl) 5-aminopyridine-3-carboxylate
CID 63154166
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
CID 82830800
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039
(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
CID 81091233
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 160990855
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3,5-diaminobenzoate?
The IUPAC name of (4-methylcyclohexyl) 3,5-diaminobenzoate (CID 61309628) is (4-methylcyclohexyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 3,5-diaminobenzoate is CC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3,5-diaminobenzoate?
The InChIKey is VYHDYMWDHISXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-2-4-13(5-3-9)18-14(17)10-6-11(15)8-12(16)7-10/h6-9,13H,2-5,15-16H2,1H3.
What are the key properties of (4-methylcyclohexyl) 3,5-diaminobenzoate?
(4-methylcyclohexyl) 3,5-diaminobenzoate has a molecular weight of 248.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3,5-diaminobenzoate is sourced from PubChem (CID 61309628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).