3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine

C22H27NO — CID 118630726

IUPAC3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine
SMILESCCC(N)(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO/c1-4-22(23,5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(24-3)17-13-19/h6-17H,4-5,23H2,1-3H3/b8-6+,9-7+
InChIKeyYUUGGVAWBDGVJH-CDJQDVQCSA-N
MW321.46 g/mol
LogP5.40
Rot. Bonds7

About 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine

3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine (PubChem CID 118630726) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine.

Molecular Properties

Compound Name3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine
PubChem CID118630726
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine
SMILESCCC(N)(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO/c1-4-22(23,5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(24-3)17-13-19/h6-17H,4-5,23H2,1-3H3/b8-6+,9-7+
InChIKeyYUUGGVAWBDGVJH-CDJQDVQCSA-N
XLogP5.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,2-diamine
CID 43829907
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dien-1-ol
CID 2253109
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
ethanamine;1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 159851450
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
(E)-N-tert-butyl-3-(4-methoxyphenyl)prop-2-en-1-imine
CID 14494147

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine?
The IUPAC name of 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine (CID 118630726) is 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine.
What is the SMILES notation for 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine?
The canonical SMILES for 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine is CCC(N)(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine?
The InChIKey is YUUGGVAWBDGVJH-CDJQDVQCSA-N. The full InChI is InChI=1S/C22H27NO/c1-4-22(23,5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(24-3)17-13-19/h6-17H,4-5,23H2,1-3H3/b8-6+,9-7+.
What are the key properties of 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine?
3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine has a molecular weight of 321.46 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]pentan-3-amine is sourced from PubChem (CID 118630726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).