4-[(4-methylphenyl)methylamino]pent-3-en-2-one

C13H17NO — CID 4854696

IUPAC4-[(4-methylphenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCc1ccc(C)cc1
InChIInChI=1S/C13H17NO/c1-10-4-6-13(7-5-10)9-14-11(2)8-12(3)15/h4-8,14H,9H2,1-3H3
InChIKeyRPKDSWCBJNXYNM-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.58
Rot. Bonds4

About 4-[(4-methylphenyl)methylamino]pent-3-en-2-one

4-[(4-methylphenyl)methylamino]pent-3-en-2-one (PubChem CID 4854696) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylamino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylamino]pent-3-en-2-one
PubChem CID4854696
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-[(4-methylphenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCc1ccc(C)cc1
InChIInChI=1S/C13H17NO/c1-10-4-6-13(7-5-10)9-14-11(2)8-12(3)15/h4-8,14H,9H2,1-3H3
InChIKeyRPKDSWCBJNXYNM-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.58
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

(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
CID 135031821
(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
CID 126363481
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
N-[(4-methylphenyl)methyl]butanamide
CID 835678
1-[(4-methylphenyl)methyl]-3-(2-oxoethyl)urea
CID 117235569
2-isocyano-N-[(4-methylphenyl)methyl]acetamide
CID 59099004
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
2,2-dichloro-N-[(4-methylphenyl)methyl]acetamide
CID 3659173
(Z)-4-(ethylideneamino)-2-methylidene-N-[(4-methylphenyl)methyl]-5-oxohex-3-enamide
CID 142891391
6-acetamido-N-[(4-methylphenyl)methyl]hexanamide
CID 112763501

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylamino]pent-3-en-2-one?
The IUPAC name of 4-[(4-methylphenyl)methylamino]pent-3-en-2-one (CID 4854696) is 4-[(4-methylphenyl)methylamino]pent-3-en-2-one.
What is the SMILES notation for 4-[(4-methylphenyl)methylamino]pent-3-en-2-one?
The canonical SMILES for 4-[(4-methylphenyl)methylamino]pent-3-en-2-one is CC(=O)C=C(C)NCc1ccc(C)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylamino]pent-3-en-2-one?
The InChIKey is RPKDSWCBJNXYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-4-6-13(7-5-10)9-14-11(2)8-12(3)15/h4-8,14H,9H2,1-3H3.
What are the key properties of 4-[(4-methylphenyl)methylamino]pent-3-en-2-one?
4-[(4-methylphenyl)methylamino]pent-3-en-2-one has a molecular weight of 203.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylamino]pent-3-en-2-one is sourced from PubChem (CID 4854696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).