N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C26H33NO — CID 54528054

IUPACN-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCCc1ccccc1COc1cccc(CN(C)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C26H33NO/c1-6-23-14-8-9-15-24(23)21-28-25-16-12-13-22(19-25)20-27(5)18-11-7-10-17-26(2,3)4/h7-9,11-16,19H,6,18,20-21H2,1-5H3
InChIKeyYUMZLYJROMHGNL-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.87
Rot. Bonds8

About N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 54528054) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID54528054
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC NameN-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCCc1ccccc1COc1cccc(CN(C)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C26H33NO/c1-6-23-14-8-9-15-24(23)21-28-25-16-12-13-22(19-25)20-27(5)18-11-7-10-17-26(2,3)4/h7-9,11-16,19H,6,18,20-21H2,1-5H3
InChIKeyYUMZLYJROMHGNL-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine with MolForge

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Related Compounds

(E)-N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744750
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 54567158
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744607
(E)-N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 19744606
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
(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,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676
(E)-N,6,6-trimethyl-N-[[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
(E)-N,6,6-trimethyl-N-[[3-[[5-(1,3-oxazol-5-yl)-3-pyridinyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744733

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 54528054) is N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is CCc1ccccc1COc1cccc(CN(C)CC=CC#CC(C)(C)C)c1.
What is the InChIKey of N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is YUMZLYJROMHGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO/c1-6-23-14-8-9-15-24(23)21-28-25-16-12-13-22(19-25)20-27(5)18-11-7-10-17-26(2,3)4/h7-9,11-16,19H,6,18,20-21H2,1-5H3.
What are the key properties of N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 375.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 54528054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).