5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile

C24H38N2O — CID 157175823

IUPAC5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile
SMILESCCCCCCCCCCCCCNc1ccc(C=CCOC)cc1C#N
InChIInChI=1S/C24H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-18-26-24-17-16-22(15-14-19-27-2)20-23(24)21-25/h14-17,20,26H,3-13,18-19H2,1-2H3
InChIKeyOHHJROHKXUHDPP-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.94
Rot. Bonds16

About 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile

5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile (PubChem CID 157175823) has the molecular formula C24H38N2O and a molecular weight of 370.58 g/mol. Its IUPAC name is 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile.

Molecular Properties

Compound Name5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile
PubChem CID157175823
Molecular FormulaC24H38N2O
Molecular Weight370.58 g/mol
Exact Mass370.30
IUPAC Name5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile
SMILESCCCCCCCCCCCCCNc1ccc(C=CCOC)cc1C#N
InChIInChI=1S/C24H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-18-26-24-17-16-22(15-14-19-27-2)20-23(24)21-25/h14-17,20,26H,3-13,18-19H2,1-2H3
InChIKeyOHHJROHKXUHDPP-UHFFFAOYSA-N
XLogP6.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylamino)benzonitrile
CID 63488308
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
4-chloro-2-(decylamino)benzonitrile
CID 64919418
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-amino-4-(octylamino)benzonitrile
CID 115566143
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
CID 134420906
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile?
The IUPAC name of 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile (CID 157175823) is 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile.
What is the SMILES notation for 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile?
The canonical SMILES for 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile is CCCCCCCCCCCCCNc1ccc(C=CCOC)cc1C#N.
What is the InChIKey of 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile?
The InChIKey is OHHJROHKXUHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-18-26-24-17-16-22(15-14-19-27-2)20-23(24)21-25/h14-17,20,26H,3-13,18-19H2,1-2H3.
What are the key properties of 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile?
5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile has a molecular weight of 370.58 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyprop-1-enyl)-2-(tridecylamino)benzonitrile is sourced from PubChem (CID 157175823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).