2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone

C18H23NO — CID 15552365

IUPAC2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
SMILESCN(C/C=C/C#CC(C)(C)C)CC(=O)c1ccccc1
InChIInChI=1S/C18H23NO/c1-18(2,3)13-9-6-10-14-19(4)15-17(20)16-11-7-5-8-12-16/h5-8,10-12H,14-15H2,1-4H3/b10-6+
InChIKeyJDXZLLUPTMGQQN-UXBLZVDNSA-N
MW269.39 g/mol
LogP3.41
Rot. Bonds5

About 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone (PubChem CID 15552365) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
PubChem CID15552365
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
SMILESCN(C/C=C/C#CC(C)(C)C)CC(=O)c1ccccc1
InChIInChI=1S/C18H23NO/c1-18(2,3)13-9-6-10-14-19(4)15-17(20)16-11-7-5-8-12-16/h5-8,10-12H,14-15H2,1-4H3/b10-6+
InChIKeyJDXZLLUPTMGQQN-UXBLZVDNSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
CID 161365170
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone
CID 18333890
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone
CID 173181229
2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone
CID 173282264
(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 18333851
N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 73430345
ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate
CID 18333860
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73430353
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73447789
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 73447806

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone?
The IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone (CID 15552365) is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone.
What is the SMILES notation for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone?
The canonical SMILES for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone is CN(C/C=C/C#CC(C)(C)C)CC(=O)c1ccccc1.
What is the InChIKey of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone?
The InChIKey is JDXZLLUPTMGQQN-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H23NO/c1-18(2,3)13-9-6-10-14-19(4)15-17(20)16-11-7-5-8-12-16/h5-8,10-12H,14-15H2,1-4H3/b10-6+.
What are the key properties of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone?
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone has a molecular weight of 269.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone is sourced from PubChem (CID 15552365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).