(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine

C27H35NO — CID 19744719

IUPAC(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
SMILESCC(C)CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H35NO/c1-23(2)20-28(18-11-7-10-17-27(3,4)5)21-25-15-12-16-26(19-25)29-22-24-13-8-6-9-14-24/h6-9,11-16,19,23H,18,20-22H2,1-5H3/b11-7+
InChIKeyYNKDDNPUAMPBCN-YRNVUSSQSA-N
MW389.58 g/mol
LogP6.33
Rot. Bonds9

About (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine

(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744719) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
PubChem CID19744719
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
SMILESCC(C)CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H35NO/c1-23(2)20-28(18-11-7-10-17-27(3,4)5)21-25-15-12-16-26(19-25)29-22-24-13-8-6-9-14-24/h6-9,11-16,19,23H,18,20-22H2,1-5H3/b11-7+
InChIKeyYNKDDNPUAMPBCN-YRNVUSSQSA-N
XLogP6.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.33
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

3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
(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-[[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-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
(E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744820
(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744678
(E)-N,6,6-trimethyl-N-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
2-[[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 54567158

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine (CID 19744719) is (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine is CC(C)CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
The InChIKey is YNKDDNPUAMPBCN-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H35NO/c1-23(2)20-28(18-11-7-10-17-27(3,4)5)21-25-15-12-16-26(19-25)29-22-24-13-8-6-9-14-24/h6-9,11-16,19,23H,18,20-22H2,1-5H3/b11-7+.
What are the key properties of (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine?
(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine has a molecular weight of 389.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).