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

C24H28FNO — CID 54016871

IUPACN-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C24H28FNO/c1-24(2,3)15-6-5-7-16-26(4)18-21-9-8-10-23(17-21)27-19-20-11-13-22(25)14-12-20/h5,7-14,17H,16,18-19H2,1-4H3
InChIKeyKWFWNAYQWWHFTN-UHFFFAOYSA-N
MW365.49 g/mol
LogP5.44
Rot. Bonds7

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

N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 54016871) has the molecular formula C24H28FNO and a molecular weight of 365.49 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID54016871
Molecular FormulaC24H28FNO
Molecular Weight365.49 g/mol
Exact Mass365.22
IUPAC NameN-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C24H28FNO/c1-24(2,3)15-6-5-7-16-26(4)18-21-9-8-10-23(17-21)27-19-20-11-13-22(25)14-12-20/h5,7-14,17H,16,18-19H2,1-4H3
InChIKeyKWFWNAYQWWHFTN-UHFFFAOYSA-N
XLogP5.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine with MolForge

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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-(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
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-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744676
(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-[[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-[[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 N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 54016871) is N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is CN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is KWFWNAYQWWHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO/c1-24(2,3)15-6-5-7-16-26(4)18-21-9-8-10-23(17-21)27-19-20-11-13-22(25)14-12-20/h5,7-14,17H,16,18-19H2,1-4H3.
What are the key properties of N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 365.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 54016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).