(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate

C18H25NO2 — CID 115340459

IUPAC(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC1CC(OC(=O)/C=C/c2cccc(N)c2)CC(C)(C)C1
InChIInChI=1S/C18H25NO2/c1-13-9-16(12-18(2,3)11-13)21-17(20)8-7-14-5-4-6-15(19)10-14/h4-8,10,13,16H,9,11-12,19H2,1-3H3/b8-7+
InChIKeyIIUZZYTUZASNJM-BQYQJAHWSA-N
MW287.40 g/mol
LogP4.04
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate

(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate (PubChem CID 115340459) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate
PubChem CID115340459
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC1CC(OC(=O)/C=C/c2cccc(N)c2)CC(C)(C)C1
InChIInChI=1S/C18H25NO2/c1-13-9-16(12-18(2,3)11-13)21-17(20)8-7-14-5-4-6-15(19)10-14/h4-8,10,13,16H,9,11-12,19H2,1-3H3/b8-7+
InChIKeyIIUZZYTUZASNJM-BQYQJAHWSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate (CID 115340459) is (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate is CC1CC(OC(=O)/C=C/c2cccc(N)c2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate?
The InChIKey is IIUZZYTUZASNJM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-9-16(12-18(2,3)11-13)21-17(20)8-7-14-5-4-6-15(19)10-14/h4-8,10,13,16H,9,11-12,19H2,1-3H3/b8-7+.
What are the key properties of (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate?
(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate has a molecular weight of 287.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate is sourced from PubChem (CID 115340459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).