(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate

C17H26N2O2 — CID 61308311

IUPAC(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
SMILESCCC1CCCCC1OC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H26N2O2/c1-4-12-7-5-6-8-16(12)21-17(20)14-11-13(18)9-10-15(14)19(2)3/h9-12,16H,4-8,18H2,1-3H3
InChIKeyWVDDFHXMLSSVBD-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds4

About (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate

(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate (PubChem CID 61308311) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
PubChem CID61308311
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
SMILESCCC1CCCCC1OC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H26N2O2/c1-4-12-7-5-6-8-16(12)21-17(20)14-11-13(18)9-10-15(14)19(2)3/h9-12,16H,4-8,18H2,1-3H3
InChIKeyWVDDFHXMLSSVBD-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
CID 65459983
(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
CID 61323521
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
(2-ethylcyclohexyl) 3-aminothiophene-2-carboxylate
CID 61308692
(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
CID 61310432
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
5-amino-N-cyclopropyl-2-(dimethylamino)-N-ethylbenzamide
CID 61095548
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate (CID 61308311) is (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate is CCC1CCCCC1OC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate?
The InChIKey is WVDDFHXMLSSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-12-7-5-6-8-16(12)21-17(20)14-11-13(18)9-10-15(14)19(2)3/h9-12,16H,4-8,18H2,1-3H3.
What are the key properties of (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate?
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61308311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).