(E)-1-[benzyl(methyl)amino]pent-1-en-3-one

C13H17NO — CID 122202331

IUPAC(E)-1-[benzyl(methyl)amino]pent-1-en-3-one
SMILESCCC(=O)/C=C/N(C)Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-3-13(15)9-10-14(2)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/b10-9+
InChIKeyLEHDEOWJGDGCDL-MDZDMXLPSA-N
MW203.28 g/mol
LogP2.61
Rot. Bonds5

About (E)-1-[benzyl(methyl)amino]pent-1-en-3-one

(E)-1-[benzyl(methyl)amino]pent-1-en-3-one (PubChem CID 122202331) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-1-[benzyl(methyl)amino]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[benzyl(methyl)amino]pent-1-en-3-one
PubChem CID122202331
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-1-[benzyl(methyl)amino]pent-1-en-3-one
SMILESCCC(=O)/C=C/N(C)Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-3-13(15)9-10-14(2)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/b10-9+
InChIKeyLEHDEOWJGDGCDL-MDZDMXLPSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.61
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)-5-[benzyl(methyl)amino]pent-4-en-2-one
CID 101461790
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
(E,3R)-3-(dibenzylamino)dec-6-ene-2,8-dione
CID 164988581
(1Z,3Z)-N-benzyl-N-methylhexa-1,3,5-trien-1-amine
CID 167283713
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
1-benzyl-1,3-diethyl-3-methylurea
CID 116654057
N-benzyl-N-ethenylpropanamide
CID 11469541
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
N,N-dibenzylbut-2-enamide
CID 71340814

Frequently Asked Questions

What is the IUPAC name of (E)-1-[benzyl(methyl)amino]pent-1-en-3-one?
The IUPAC name of (E)-1-[benzyl(methyl)amino]pent-1-en-3-one (CID 122202331) is (E)-1-[benzyl(methyl)amino]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[benzyl(methyl)amino]pent-1-en-3-one?
The canonical SMILES for (E)-1-[benzyl(methyl)amino]pent-1-en-3-one is CCC(=O)/C=C/N(C)Cc1ccccc1.
What is the InChIKey of (E)-1-[benzyl(methyl)amino]pent-1-en-3-one?
The InChIKey is LEHDEOWJGDGCDL-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-13(15)9-10-14(2)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/b10-9+.
What are the key properties of (E)-1-[benzyl(methyl)amino]pent-1-en-3-one?
(E)-1-[benzyl(methyl)amino]pent-1-en-3-one has a molecular weight of 203.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[benzyl(methyl)amino]pent-1-en-3-one is sourced from PubChem (CID 122202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).