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

C25H31NO2 — CID 19744746

IUPAC(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCOc1cccc(COc2cccc(CN(C)C/C=C/C#CC(C)(C)C)c2)c1
InChIInChI=1S/C25H31NO2/c1-25(2,3)15-7-6-8-16-26(4)19-21-11-9-14-24(17-21)28-20-22-12-10-13-23(18-22)27-5/h6,8-14,17-18H,16,19-20H2,1-5H3/b8-6+
InChIKeyHWPIXCFAPBHPAQ-SOFGYWHQSA-N
MW377.53 g/mol
LogP5.31
Rot. Bonds8

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

(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 19744746) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID19744746
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCOc1cccc(COc2cccc(CN(C)C/C=C/C#CC(C)(C)C)c2)c1
InChIInChI=1S/C25H31NO2/c1-25(2,3)15-7-6-8-16-26(4)19-21-11-9-14-24(17-21)28-20-22-12-10-13-23(18-22)27-5/h6,8-14,17-18H,16,19-20H2,1-5H3/b8-6+
InChIKeyHWPIXCFAPBHPAQ-SOFGYWHQSA-N
XLogP5.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N,6,6-trimethyl-N-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
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-[[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-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
(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-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676
(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-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 19744746) is (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is COc1cccc(COc2cccc(CN(C)C/C=C/C#CC(C)(C)C)c2)c1.
What is the InChIKey of (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is HWPIXCFAPBHPAQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H31NO2/c1-25(2,3)15-7-6-8-16-26(4)19-21-11-9-14-24(17-21)28-20-22-12-10-13-23(18-22)27-5/h6,8-14,17-18H,16,19-20H2,1-5H3/b8-6+.
What are the key properties of (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 377.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).