(Z)-5-(benzylamino)hex-4-en-1-yn-3-one

C13H13NO — CID 176922013

IUPAC(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
SMILESC#CC(=O)/C=C(/C)NCc1ccccc1
InChIInChI=1S/C13H13NO/c1-3-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h1,4-9,14H,10H2,2H3/b11-9-
InChIKeyULKWCKLLPFIZEZ-LUAWRHEFSA-N
MW199.25 g/mol
LogP1.88
Rot. Bonds4

About (Z)-5-(benzylamino)hex-4-en-1-yn-3-one

(Z)-5-(benzylamino)hex-4-en-1-yn-3-one (PubChem CID 176922013) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (Z)-5-(benzylamino)hex-4-en-1-yn-3-one.

Molecular Properties

Compound Name(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
PubChem CID176922013
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
SMILESC#CC(=O)/C=C(/C)NCc1ccccc1
InChIInChI=1S/C13H13NO/c1-3-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h1,4-9,14H,10H2,2H3/b11-9-
InChIKeyULKWCKLLPFIZEZ-LUAWRHEFSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
N-benzylacetamide;toluene
CID 175498463
N-benzylacetamide;ethanamine
CID 22257034
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-benzyl-2,4-dimethylpenta-2,3-dienamide
CID 11746007
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623
1-benzyl-3-but-3-ynylurea
CID 56765727
1-phenylbut-3-yn-2-one
CID 15412866
N-benzylethanethioamide
CID 3598879
3-benzylpenta-1,2-dien-4-ynyl acetate
CID 25189106

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(benzylamino)hex-4-en-1-yn-3-one?
The IUPAC name of (Z)-5-(benzylamino)hex-4-en-1-yn-3-one (CID 176922013) is (Z)-5-(benzylamino)hex-4-en-1-yn-3-one.
What is the SMILES notation for (Z)-5-(benzylamino)hex-4-en-1-yn-3-one?
The canonical SMILES for (Z)-5-(benzylamino)hex-4-en-1-yn-3-one is C#CC(=O)/C=C(/C)NCc1ccccc1.
What is the InChIKey of (Z)-5-(benzylamino)hex-4-en-1-yn-3-one?
The InChIKey is ULKWCKLLPFIZEZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h1,4-9,14H,10H2,2H3/b11-9-.
What are the key properties of (Z)-5-(benzylamino)hex-4-en-1-yn-3-one?
(Z)-5-(benzylamino)hex-4-en-1-yn-3-one has a molecular weight of 199.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(benzylamino)hex-4-en-1-yn-3-one is sourced from PubChem (CID 176922013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).