(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate

C16H24N2O2 — CID 61311039

IUPAC(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
SMILESCC1CC(OC(=O)c2cc(N)cc(N)c2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-10-4-14(9-16(2,3)8-10)20-15(19)11-5-12(17)7-13(18)6-11/h5-7,10,14H,4,8-9,17-18H2,1-3H3
InChIKeyIUEAEBYAFJLWSU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.22
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate

(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate (PubChem CID 61311039) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
PubChem CID61311039
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
SMILESCC1CC(OC(=O)c2cc(N)cc(N)c2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-10-4-14(9-16(2,3)8-10)20-15(19)11-5-12(17)7-13(18)6-11/h5-7,10,14H,4,8-9,17-18H2,1-3H3
InChIKeyIUEAEBYAFJLWSU-UHFFFAOYSA-N
XLogP3.22
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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) 3,5-diaminobenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate (CID 61311039) is (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate is CC1CC(OC(=O)c2cc(N)cc(N)c2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate?
The InChIKey is IUEAEBYAFJLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10-4-14(9-16(2,3)8-10)20-15(19)11-5-12(17)7-13(18)6-11/h5-7,10,14H,4,8-9,17-18H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate?
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate has a molecular weight of 276.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate is sourced from PubChem (CID 61311039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).