(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine

C23H27NO — CID 86755956

IUPAC(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C\C#CC(C)(C)C)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H27NO/c1-23(2,3)16-9-6-10-17-24(4)19-20-12-11-15-22(18-20)25-21-13-7-5-8-14-21/h5-8,10-15,18H,17,19H2,1-4H3/b10-6-
InChIKeyVHIQRDFVWFQHFG-POHAHGRESA-N
MW333.48 g/mol
LogP5.52
Rot. Bonds6

About (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine

(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine (PubChem CID 86755956) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
PubChem CID86755956
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C\C#CC(C)(C)C)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H27NO/c1-23(2,3)16-9-6-10-17-24(4)19-20-12-11-15-22(18-20)25-21-13-7-5-8-14-21/h5-8,10-15,18H,17,19H2,1-4H3/b10-6-
InChIKeyVHIQRDFVWFQHFG-POHAHGRESA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(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-[(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
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,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
(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676
N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73447789
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine (CID 86755956) is (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine is CN(C/C=C\C#CC(C)(C)C)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The InChIKey is VHIQRDFVWFQHFG-POHAHGRESA-N. The full InChI is InChI=1S/C23H27NO/c1-23(2,3)16-9-6-10-17-24(4)19-20-12-11-15-22(18-20)25-21-13-7-5-8-14-21/h5-8,10-15,18H,17,19H2,1-4H3/b10-6-.
What are the key properties of (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine has a molecular weight of 333.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 86755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).