(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol

C23H29NO — CID 102400491

IUPAC(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol
SMILESC/C(=C\CO)CC/C=C(\C)CNc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H29NO/c1-19(15-16-25)9-8-10-20(2)18-24-23-14-7-6-13-22(23)17-21-11-4-3-5-12-21/h3-7,10-15,24-25H,8-9,16-18H2,1-2H3/b19-15+,20-10+
InChIKeyUPZWLCUMHDMRMO-VRGWLGSASA-N
MW335.49 g/mol
LogP5.35
Rot. Bonds9

About (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol

(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 102400491) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID102400491
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol
SMILESC/C(=C\CO)CC/C=C(\C)CNc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H29NO/c1-19(15-16-25)9-8-10-20(2)18-24-23-14-7-6-13-22(23)17-21-11-4-3-5-12-21/h3-7,10-15,24-25H,8-9,16-18H2,1-2H3/b19-15+,20-10+
InChIKeyUPZWLCUMHDMRMO-VRGWLGSASA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol with MolForge

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Related Compounds

(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
2-benzyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79167147
(2E,6E)-3,7-dimethyl-8-naphthalen-2-ylocta-2,6-dien-1-ol
CID 122186589
2-benzyl-N-[(E)-3-chloroprop-2-enyl]aniline
CID 114014037
1-(2-benzylanilino)propan-2-ol
CID 60884761
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
[4-[[2-(hydroxymethylamino)phenyl]methyl]anilino]methanol
CID 121277220
N-(2-benzylphenyl)hydroxylamine
CID 3014197
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
2-benzyl-N-hept-6-enylaniline
CID 107006464
2-benzyl-N-propan-2-ylaniline
CID 13262632

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol (CID 102400491) is (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol is C/C(=C\CO)CC/C=C(\C)CNc1ccccc1Cc1ccccc1.
What is the InChIKey of (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is UPZWLCUMHDMRMO-VRGWLGSASA-N. The full InChI is InChI=1S/C23H29NO/c1-19(15-16-25)9-8-10-20(2)18-24-23-14-7-6-13-22(23)17-21-11-4-3-5-12-21/h3-7,10-15,24-25H,8-9,16-18H2,1-2H3/b19-15+,20-10+.
What are the key properties of (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol?
(2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 335.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(2-benzylanilino)-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 102400491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).