(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one

C13H17NO — CID 23591201

IUPAC(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one
SMILESCC(C)CN/C=C/C(=O)c1ccccc1
InChIInChI=1S/C13H17NO/c1-11(2)10-14-9-8-13(15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3/b9-8+
InChIKeyXOAXCZUZPNGFCE-CMDGGOBGSA-N
MW203.28 g/mol
LogP2.63
Rot. Bonds5

About (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one

(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one (PubChem CID 23591201) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one
PubChem CID23591201
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one
SMILESCC(C)CN/C=C/C(=O)c1ccccc1
InChIInChI=1S/C13H17NO/c1-11(2)10-14-9-8-13(15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3/b9-8+
InChIKeyXOAXCZUZPNGFCE-CMDGGOBGSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylpropylamino)-1-pyridin-2-ylprop-2-en-1-one
CID 23591196
(E)-1-phenyl-3-(propan-2-ylamino)prop-2-en-1-one
CID 23591207
N-[(Z)-3-oxo-3-phenylprop-1-enyl]benzamide
CID 102308068
N-[(E)-3-oxo-3-phenylprop-1-enyl]propanamide
CID 121009504
1-(4-ethylphenyl)-3-(phenacylamino)prop-2-en-1-one
CID 3136160
(Z)-1-phenylpent-2-en-1-one
CID 91998885
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
methyl benzoate;2-methylpropan-1-ol
CID 69407319
(2E,4E,5Z)-4-ethylidene-1-phenylhepta-2,5-dien-1-one
CID 143297607
dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
CID 102177491
(E)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoic acid
CID 103238117

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one (CID 23591201) is (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one is CC(C)CN/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one?
The InChIKey is XOAXCZUZPNGFCE-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO/c1-11(2)10-14-9-8-13(15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one?
(E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpropylamino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 23591201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).