N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline

C25H41NO — CID 138518689

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
SMILESCCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C25H41NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-19H,6-12,14,20-21H2,1-5H3/b23-19+
InChIKeyXJAWWSIVWJGXBS-FCDQGJHFSA-N
MW371.61 g/mol
LogP7.55
Rot. Bonds14

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline (PubChem CID 138518689) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
PubChem CID138518689
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
SMILESCCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C25H41NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-19H,6-12,14,20-21H2,1-5H3/b23-19+
InChIKeyXJAWWSIVWJGXBS-FCDQGJHFSA-N
XLogP7.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
CID 154621173
N-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-N-(4-methoxyphenyl)aniline
CID 69302470
4-methoxy-N-octyl-N-[(E)-3-phenylprop-2-enyl]aniline
CID 138518680
N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline
CID 142550002
4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 138518673
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
N-decyl-4-methoxy-N-(naphthalen-1-ylmethyl)aniline
CID 154621195
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
CID 162639468

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline (CID 138518689) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline is CCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline?
The InChIKey is XJAWWSIVWJGXBS-FCDQGJHFSA-N. The full InChI is InChI=1S/C25H41NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-19H,6-12,14,20-21H2,1-5H3/b23-19+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline has a molecular weight of 371.61 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline is sourced from PubChem (CID 138518689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).