ethane;(E)-5-(N-methylanilino)pent-3-en-2-one

C14H21NO — CID 177230438

IUPACethane;(E)-5-(N-methylanilino)pent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN(C)c1ccccc1
InChIInChI=1S/C12H15NO.C2H6/c1-11(14)7-6-10-13(2)12-8-4-3-5-9-12;1-2/h3-9H,10H2,1-2H3;1-2H3/b7-6+;
InChIKeyUHHUYPSOGLRKGQ-UHDJGPCESA-N
MW219.33 g/mol
LogP3.29
Rot. Bonds4

About ethane;(E)-5-(N-methylanilino)pent-3-en-2-one

ethane;(E)-5-(N-methylanilino)pent-3-en-2-one (PubChem CID 177230438) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;(E)-5-(N-methylanilino)pent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-(N-methylanilino)pent-3-en-2-one
PubChem CID177230438
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Nameethane;(E)-5-(N-methylanilino)pent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN(C)c1ccccc1
InChIInChI=1S/C12H15NO.C2H6/c1-11(14)7-6-10-13(2)12-8-4-3-5-9-12;1-2/h3-9H,10H2,1-2H3;1-2H3/b7-6+;
InChIKeyUHHUYPSOGLRKGQ-UHDJGPCESA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
CID 115237054
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
4-(N-methylanilino)-3-oxobutanal
CID 134923271
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
5-phenylsulfanylpent-3-en-2-one
CID 57042164
carbanide;N,N'-dimethyl-N,N'-diphenylethane-1,2-diamine;palladium
CID 22967947
N-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N-methylaniline
CID 164888002
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
hex-3-en-2-one;styrene
CID 159171709

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-(N-methylanilino)pent-3-en-2-one?
The IUPAC name of ethane;(E)-5-(N-methylanilino)pent-3-en-2-one (CID 177230438) is ethane;(E)-5-(N-methylanilino)pent-3-en-2-one.
What is the SMILES notation for ethane;(E)-5-(N-methylanilino)pent-3-en-2-one?
The canonical SMILES for ethane;(E)-5-(N-methylanilino)pent-3-en-2-one is CC.CC(=O)/C=C/CN(C)c1ccccc1.
What is the InChIKey of ethane;(E)-5-(N-methylanilino)pent-3-en-2-one?
The InChIKey is UHHUYPSOGLRKGQ-UHDJGPCESA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-11(14)7-6-10-13(2)12-8-4-3-5-9-12;1-2/h3-9H,10H2,1-2H3;1-2H3/b7-6+;.
What are the key properties of ethane;(E)-5-(N-methylanilino)pent-3-en-2-one?
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-(N-methylanilino)pent-3-en-2-one is sourced from PubChem (CID 177230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).