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

C30H33NO — CID 19744834

IUPAC(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C30H33NO/c1-30(2,3)19-9-6-10-20-31(4)23-25-13-12-18-29(22-25)32-24-26-14-11-17-28(21-26)27-15-7-5-8-16-27/h5-8,10-18,21-22H,20,23-24H2,1-4H3/b10-6+
InChIKeyRDJIUQKFJKDFJC-UXBLZVDNSA-N
MW423.60 g/mol
LogP6.97
Rot. Bonds8

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

(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744834) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID19744834
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C30H33NO/c1-30(2,3)19-9-6-10-20-31(4)23-25-13-12-18-29(22-25)32-24-26-14-11-17-28(21-26)27-15-7-5-8-16-27/h5-8,10-18,21-22H,20,23-24H2,1-4H3/b10-6+
InChIKeyRDJIUQKFJKDFJC-UXBLZVDNSA-N
XLogP6.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
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-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
(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-[[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,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
(E)-N,6,6-trimethyl-N-[[3-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676

Frequently Asked Questions

What is the IUPAC name of (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19744834) is (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is RDJIUQKFJKDFJC-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H33NO/c1-30(2,3)19-9-6-10-20-31(4)23-25-13-12-18-29(22-25)32-24-26-14-11-17-28(21-26)27-15-7-5-8-16-27/h5-8,10-18,21-22H,20,23-24H2,1-4H3/b10-6+.
What are the key properties of (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 423.60 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).