(E)-6-(benzylamino)hex-3-en-2-one

C13H17NO — CID 14810114

IUPAC(E)-6-(benzylamino)hex-3-en-2-one
SMILESCC(=O)/C=C/CCNCc1ccccc1
InChIInChI=1S/C13H17NO/c1-12(15)7-5-6-10-14-11-13-8-3-2-4-9-13/h2-5,7-9,14H,6,10-11H2,1H3/b7-5+
InChIKeyWNJMNINNSNGCPO-FNORWQNLSA-N
MW203.28 g/mol
LogP2.31
Rot. Bonds6

About (E)-6-(benzylamino)hex-3-en-2-one

(E)-6-(benzylamino)hex-3-en-2-one (PubChem CID 14810114) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-6-(benzylamino)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-(benzylamino)hex-3-en-2-one
PubChem CID14810114
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-6-(benzylamino)hex-3-en-2-one
SMILESCC(=O)/C=C/CCNCc1ccccc1
InChIInChI=1S/C13H17NO/c1-12(15)7-5-6-10-14-11-13-8-3-2-4-9-13/h2-5,7-9,14H,6,10-11H2,1H3/b7-5+
InChIKeyWNJMNINNSNGCPO-FNORWQNLSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
N-[2-(benzylamino)ethyl]propanamide
CID 54513126
(3Z,5E)-5-fluoro-N-[(4-methylphenyl)methyl]hepta-3,5-dien-1-amine
CID 143911657
N-benzylethanamine;trimethylsilane
CID 173401135
2-(benzylamino)ethyl propanoate
CID 10988499
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119

Frequently Asked Questions

What is the IUPAC name of (E)-6-(benzylamino)hex-3-en-2-one?
The IUPAC name of (E)-6-(benzylamino)hex-3-en-2-one (CID 14810114) is (E)-6-(benzylamino)hex-3-en-2-one.
What is the SMILES notation for (E)-6-(benzylamino)hex-3-en-2-one?
The canonical SMILES for (E)-6-(benzylamino)hex-3-en-2-one is CC(=O)/C=C/CCNCc1ccccc1.
What is the InChIKey of (E)-6-(benzylamino)hex-3-en-2-one?
The InChIKey is WNJMNINNSNGCPO-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17NO/c1-12(15)7-5-6-10-14-11-13-8-3-2-4-9-13/h2-5,7-9,14H,6,10-11H2,1H3/b7-5+.
What are the key properties of (E)-6-(benzylamino)hex-3-en-2-one?
(E)-6-(benzylamino)hex-3-en-2-one has a molecular weight of 203.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(benzylamino)hex-3-en-2-one is sourced from PubChem (CID 14810114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).