3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol

C22H27NO — CID 142409184

IUPAC3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol
SMILESC#C/C=C(\C=C/CC=C)CN(CCCO)Cc1ccc(C=C)cc1
InChIInChI=1S/C22H27NO/c1-4-7-8-11-21(10-5-2)18-23(16-9-17-24)19-22-14-12-20(6-3)13-15-22/h2,4,6,8,10-15,24H,1,3,7,9,16-19H2/b11-8-,21-10+
InChIKeyUYGWVVAUMJYDKK-XRXJUDGPSA-N
MW321.46 g/mol
LogP4.21
Rot. Bonds11

About 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol

3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol (PubChem CID 142409184) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol
PubChem CID142409184
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol
SMILESC#C/C=C(\C=C/CC=C)CN(CCCO)Cc1ccc(C=C)cc1
InChIInChI=1S/C22H27NO/c1-4-7-8-11-21(10-5-2)18-23(16-9-17-24)19-22-14-12-20(6-3)13-15-22/h2,4,6,8,10-15,24H,1,3,7,9,16-19H2/b11-8-,21-10+
InChIKeyUYGWVVAUMJYDKK-XRXJUDGPSA-N
XLogP4.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-ethenylphenyl)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 23569814
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CID 14420661
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
3-[3-hydroxypropyl-[(4-propylphenyl)methyl]amino]propan-1-ol
CID 19065805
3-[ethyl-[(4-phenylphenyl)methyl]amino]propan-1-ol
CID 115666478
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
[4-[[bis(prop-2-enyl)amino]methyl]phenyl]methanol
CID 83794067
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434
N-benzyl-N-prop-2-enylpent-4-yn-1-amine
CID 102338233
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
N-[(4-ethenylphenyl)methyl]-N-(2-hydroxyethyl)acetamide;methane
CID 159473718
5-(4-ethenylphenyl)-4-[1-(4-ethenylphenyl)-5-hydroxypentan-2-yl]oxypentan-1-ol
CID 68974279

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol?
The IUPAC name of 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol (CID 142409184) is 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol is C#C/C=C(\C=C/CC=C)CN(CCCO)Cc1ccc(C=C)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol?
The InChIKey is UYGWVVAUMJYDKK-XRXJUDGPSA-N. The full InChI is InChI=1S/C22H27NO/c1-4-7-8-11-21(10-5-2)18-23(16-9-17-24)19-22-14-12-20(6-3)13-15-22/h2,4,6,8,10-15,24H,1,3,7,9,16-19H2/b11-8-,21-10+.
What are the key properties of 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol?
3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol has a molecular weight of 321.46 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl-[(2E,3Z)-2-prop-2-ynylidenehepta-3,6-dienyl]amino]propan-1-ol is sourced from PubChem (CID 142409184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).