(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate

C17H23NO2 — CID 115342533

IUPAC(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate
SMILESCC1CCC(OC(=O)/C=C/c2ccc(N)cc2)CC1C
InChIInChI=1S/C17H23NO2/c1-12-3-9-16(11-13(12)2)20-17(19)10-6-14-4-7-15(18)8-5-14/h4-8,10,12-13,16H,3,9,11,18H2,1-2H3/b10-6+
InChIKeySRWKRAFWGPOZOF-UXBLZVDNSA-N
MW273.38 g/mol
LogP3.65
Rot. Bonds3

About (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate

(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate (PubChem CID 115342533) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate
PubChem CID115342533
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate
SMILESCC1CCC(OC(=O)/C=C/c2ccc(N)cc2)CC1C
InChIInChI=1S/C17H23NO2/c1-12-3-9-16(11-13(12)2)20-17(19)10-6-14-4-7-15(18)8-5-14/h4-8,10,12-13,16H,3,9,11,18H2,1-2H3/b10-6+
InChIKeySRWKRAFWGPOZOF-UXBLZVDNSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342528
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
(3,4-dimethylcyclohexyl) 2-(5-amino-2-pyridinyl)acetate
CID 107340006
(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340467
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate?
The IUPAC name of (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate (CID 115342533) is (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate is CC1CCC(OC(=O)/C=C/c2ccc(N)cc2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate?
The InChIKey is SRWKRAFWGPOZOF-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-3-9-16(11-13(12)2)20-17(19)10-6-14-4-7-15(18)8-5-14/h4-8,10,12-13,16H,3,9,11,18H2,1-2H3/b10-6+.
What are the key properties of (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate?
(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate is sourced from PubChem (CID 115342533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).