N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline

C27H45NO — CID 154621173

IUPACN-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
SMILESCCCCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-13-22-28(26-17-19-27(29-5)20-18-26)23-21-25(4)16-14-15-24(2)3/h15,17-21H,6-14,16,22-23H2,1-5H3/b25-21+
InChIKeyURPXOXLUZQUPAY-NJNXFGOHSA-N
MW399.66 g/mol
LogP8.34
Rot. Bonds16

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

N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline (PubChem CID 154621173) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
PubChem CID154621173
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC NameN-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
SMILESCCCCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-13-22-28(26-17-19-27(29-5)20-18-26)23-21-25(4)16-14-15-24(2)3/h15,17-21H,6-14,16,22-23H2,1-5H3/b25-21+
InChIKeyURPXOXLUZQUPAY-NJNXFGOHSA-N
XLogP8.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 58.34
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-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
CID 138518689
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-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline?
The IUPAC name of N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline (CID 154621173) is N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline.
What is the SMILES notation for N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline?
The canonical SMILES for N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline is CCCCCCCCCCN(C/C=C(\C)CCC=C(C)C)c1ccc(OC)cc1.
What is the InChIKey of N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline?
The InChIKey is URPXOXLUZQUPAY-NJNXFGOHSA-N. The full InChI is InChI=1S/C27H45NO/c1-6-7-8-9-10-11-12-13-22-28(26-17-19-27(29-5)20-18-26)23-21-25(4)16-14-15-24(2)3/h15,17-21H,6-14,16,22-23H2,1-5H3/b25-21+.
What are the key properties of N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline?
N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline has a molecular weight of 399.66 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline is sourced from PubChem (CID 154621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).