3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one

C16H21NO2 — CID 781107

IUPAC3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one
SMILESCOC1(C(N)=CC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(10-6-3-7-11-16)15(17)12-14(18)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11,17H2,1H3
InChIKeyZOBLEOKYOFGFCT-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.06
Rot. Bonds4

About 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one

3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one (PubChem CID 781107) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one
PubChem CID781107
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one
SMILESCOC1(C(N)=CC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(10-6-3-7-11-16)15(17)12-14(18)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11,17H2,1H3
InChIKeyZOBLEOKYOFGFCT-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one (CID 781107) is 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one is COC1(C(N)=CC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one?
The InChIKey is ZOBLEOKYOFGFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-16(10-6-3-7-11-16)15(17)12-14(18)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11,17H2,1H3.
What are the key properties of 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one?
3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 781107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).