(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide

C17H24N2O — CID 115344818

IUPAC(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide
SMILESCC1(C)CCCC(NC(=O)/C=C/c2cccc(N)c2)C1
InChIInChI=1S/C17H24N2O/c1-17(2)10-4-7-15(12-17)19-16(20)9-8-13-5-3-6-14(18)11-13/h3,5-6,8-9,11,15H,4,7,10,12,18H2,1-2H3,(H,19,20)/b9-8+
InChIKeyMIIXWYKKYRDFQI-CMDGGOBGSA-N
MW272.39 g/mol
LogP3.37
Rot. Bonds3

About (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide (PubChem CID 115344818) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide
PubChem CID115344818
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide
SMILESCC1(C)CCCC(NC(=O)/C=C/c2cccc(N)c2)C1
InChIInChI=1S/C17H24N2O/c1-17(2)10-4-7-15(12-17)19-16(20)9-8-13-5-3-6-14(18)11-13/h3,5-6,8-9,11,15H,4,7,10,12,18H2,1-2H3,(H,19,20)/b9-8+
InChIKeyMIIXWYKKYRDFQI-CMDGGOBGSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,3-dimethylcyclopentyl)-3-(3-methylphenyl)prop-2-enamide
CID 114550472
(E)-3-(3-aminophenyl)-N-(3,5-dimethylcyclohexyl)prop-2-enamide
CID 115344331
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
(E)-3-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)prop-2-enamide
CID 115343588
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
(E)-N-(3,3-dimethylcyclopentyl)-3-(4-methylphenyl)prop-2-enamide
CID 114550368
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 114550381
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide (CID 115344818) is (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide is CC1(C)CCCC(NC(=O)/C=C/c2cccc(N)c2)C1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide?
The InChIKey is MIIXWYKKYRDFQI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2)10-4-7-15(12-17)19-16(20)9-8-13-5-3-6-14(18)11-13/h3,5-6,8-9,11,15H,4,7,10,12,18H2,1-2H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide has a molecular weight of 272.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(3,3-dimethylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 115344818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).