N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline

C25H38FNO — CID 142550002

IUPACN-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline
SMILESC=C/C(F)=C\C=C(/C)CN(CCCCCCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C25H38FNO/c1-5-7-8-9-10-11-12-13-20-27(21-22(3)14-15-23(26)6-2)24-16-18-25(28-4)19-17-24/h6,14-19H,2,5,7-13,20-21H2,1,3-4H3/b22-14+,23-15+
InChIKeySYMGGMZPEHLOIL-HOFJZWJUSA-N
MW387.58 g/mol
LogP7.63
Rot. Bonds15

About N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline

N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline (PubChem CID 142550002) has the molecular formula C25H38FNO and a molecular weight of 387.58 g/mol. Its IUPAC name is N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline
PubChem CID142550002
Molecular FormulaC25H38FNO
Molecular Weight387.58 g/mol
Exact Mass387.29
IUPAC NameN-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline
SMILESC=C/C(F)=C\C=C(/C)CN(CCCCCCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C25H38FNO/c1-5-7-8-9-10-11-12-13-20-27(21-22(3)14-15-23(26)6-2)24-16-18-25(28-4)19-17-24/h6,14-19H,2,5,7-13,20-21H2,1,3-4H3/b22-14+,23-15+
InChIKeySYMGGMZPEHLOIL-HOFJZWJUSA-N
XLogP7.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.58
LogP ≤ 57.63
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
CID 154621173
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
CID 138518689
4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 138518673
N-decyl-4-methoxy-N-(naphthalen-1-ylmethyl)aniline
CID 154621195
4-methoxy-N-octyl-N-[(E)-3-phenylprop-2-enyl]aniline
CID 138518680
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
CID 142550061
N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline
CID 138519643
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668

Frequently Asked Questions

What is the IUPAC name of N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline?
The IUPAC name of N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline (CID 142550002) is N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline.
What is the SMILES notation for N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline?
The canonical SMILES for N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline is C=C/C(F)=C\C=C(/C)CN(CCCCCCCCCC)c1ccc(OC)cc1.
What is the InChIKey of N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline?
The InChIKey is SYMGGMZPEHLOIL-HOFJZWJUSA-N. The full InChI is InChI=1S/C25H38FNO/c1-5-7-8-9-10-11-12-13-20-27(21-22(3)14-15-23(26)6-2)24-16-18-25(28-4)19-17-24/h6,14-19H,2,5,7-13,20-21H2,1,3-4H3/b22-14+,23-15+.
What are the key properties of N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline?
N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline has a molecular weight of 387.58 g/mol, XLogP of 7.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline is sourced from PubChem (CID 142550002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).