5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol

C25H35NO2 — CID 46017678

IUPAC5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol
SMILESC=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(C)cc2)o1
InChIInChI=1S/C25H35NO2/c1-5-8-16-25(27,17-9-6-2)24-15-14-23(28-24)20-26(18-7-3)19-22-12-10-21(4)11-13-22/h5-6,10-15,27H,1-2,7-9,16-20H2,3-4H3
InChIKeyQHEMMKCYACDHHD-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.12
Rot. Bonds13

About 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol

5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol (PubChem CID 46017678) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

Molecular Properties

Compound Name5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol
PubChem CID46017678
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol
SMILESC=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(C)cc2)o1
InChIInChI=1S/C25H35NO2/c1-5-8-16-25(27,17-9-6-2)24-15-14-23(28-24)20-26(18-7-3)19-22-12-10-21(4)11-13-22/h5-6,10-15,27H,1-2,7-9,16-20H2,3-4H3
InChIKeyQHEMMKCYACDHHD-UHFFFAOYSA-N
XLogP6.12
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 46017644
5-[5-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 93182685
N-[(4-methylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 138519013
4-[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]heptan-4-ol
CID 42839321
4-[5-[[(5-methylfuran-2-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]furan-2-yl]heptan-4-ol
CID 42839315
3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
CID 42839287
5-[5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 46017554
[5-[[(3-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-diphenylmethanol
CID 46017730
3-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol
CID 46014026
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
2-[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]propan-2-ol
CID 42839343
3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
CID 42839247

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The IUPAC name of 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol (CID 46017678) is 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol.
What is the SMILES notation for 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The canonical SMILES for 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol is C=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(C)cc2)o1.
What is the InChIKey of 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The InChIKey is QHEMMKCYACDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-5-8-16-25(27,17-9-6-2)24-15-14-23(28-24)20-26(18-7-3)19-22-12-10-21(4)11-13-22/h5-6,10-15,27H,1-2,7-9,16-20H2,3-4H3.
What are the key properties of 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol has a molecular weight of 381.56 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(4-methylphenyl)methyl-propylamino]methyl]furan-2-yl]nona-1,8-dien-5-ol is sourced from PubChem (CID 46017678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).