(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine

C22H33NO — CID 139767443

IUPAC(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#C/C=C/CNCCc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C22H33NO/c1-21(2,3)14-8-7-9-15-23-16-13-19-11-10-12-20(17-19)24-18-22(4,5)6/h7,9-12,17,23H,13,15-16,18H2,1-6H3/b9-7+
InChIKeyJSIYCFRRALXMNL-VQHVLOKHSA-N
MW327.51 g/mol
LogP4.85
Rot. Bonds7

About (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine

(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 139767443) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
PubChem CID139767443
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#C/C=C/CNCCc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C22H33NO/c1-21(2,3)14-8-7-9-15-23-16-13-19-11-10-12-20(17-19)24-18-22(4,5)6/h7,9-12,17,23H,13,15-16,18H2,1-6H3/b9-7+
InChIKeyJSIYCFRRALXMNL-VQHVLOKHSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine 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

1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
CID 118887194
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
N-ethyl-3-(3-ethylphenoxy)-2,2-dimethylpropan-1-amine
CID 79627888
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54528054
(E)-N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744750
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 19744719
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744607
(E)-N,6,6-trimethyl-N-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 19744606

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine (CID 139767443) is (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine is CC(C)(C)C#C/C=C/CNCCc1cccc(OCC(C)(C)C)c1.
What is the InChIKey of (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is JSIYCFRRALXMNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H33NO/c1-21(2,3)14-8-7-9-15-23-16-13-19-11-10-12-20(17-19)24-18-22(4,5)6/h7,9-12,17,23H,13,15-16,18H2,1-6H3/b9-7+.
What are the key properties of (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 327.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 139767443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).