(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine

C21H26N2O2 — CID 19744676

IUPAC(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccno2)c1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)12-6-5-7-14-23(4)16-18-9-8-10-19(15-18)24-17-20-11-13-22-25-20/h5,7-11,13,15H,14,16-17H2,1-4H3/b7-5+
InChIKeySERWKONZZPMFGH-FNORWQNLSA-N
MW338.45 g/mol
LogP4.29
Rot. Bonds7

About (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine

(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744676) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID19744676
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccno2)c1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)12-6-5-7-14-23(4)16-18-9-8-10-19(15-18)24-17-20-11-13-22-25-20/h5,7-11,13,15H,14,16-17H2,1-4H3/b7-5+
InChIKeySERWKONZZPMFGH-FNORWQNLSA-N
XLogP4.29
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
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-(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-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
(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
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 54567158
(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 (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19744676) is (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccno2)c1.
What is the InChIKey of (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is SERWKONZZPMFGH-FNORWQNLSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)12-6-5-7-14-23(4)16-18-9-8-10-19(15-18)24-17-20-11-13-22-25-20/h5,7-11,13,15H,14,16-17H2,1-4H3/b7-5+.
What are the key properties of (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 338.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).