2-(dodecylamino)benzonitrile

C19H30N2 — CID 63488308

IUPAC2-(dodecylamino)benzonitrile
SMILESCCCCCCCCCCCCNc1ccccc1C#N
InChIInChI=1S/C19H30N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15,21H,2-10,13,16H2,1H3
InChIKeyCERZISSBTNZXSP-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.89
Rot. Bonds12

About 2-(dodecylamino)benzonitrile

2-(dodecylamino)benzonitrile (PubChem CID 63488308) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-(dodecylamino)benzonitrile.

Molecular Properties

Compound Name2-(dodecylamino)benzonitrile
PubChem CID63488308
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name2-(dodecylamino)benzonitrile
SMILESCCCCCCCCCCCCNc1ccccc1C#N
InChIInChI=1S/C19H30N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15,21H,2-10,13,16H2,1H3
InChIKeyCERZISSBTNZXSP-UHFFFAOYSA-N
XLogP5.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminopentylamino)benzonitrile
CID 164917879
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-(3-aminopropylamino)benzonitrile
CID 62269856
4-chloro-2-(decylamino)benzonitrile
CID 64919418
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-methyl-6-(octylamino)benzonitrile
CID 107803295
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
2-(hexadecylamino)phenol
CID 154256819
2-(nonan-2-ylamino)benzonitrile
CID 43129839
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
N'-(2-cyanophenyl)-N-pentyloxamide
CID 7541464
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)benzonitrile?
The IUPAC name of 2-(dodecylamino)benzonitrile (CID 63488308) is 2-(dodecylamino)benzonitrile.
What is the SMILES notation for 2-(dodecylamino)benzonitrile?
The canonical SMILES for 2-(dodecylamino)benzonitrile is CCCCCCCCCCCCNc1ccccc1C#N.
What is the InChIKey of 2-(dodecylamino)benzonitrile?
The InChIKey is CERZISSBTNZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15,21H,2-10,13,16H2,1H3.
What are the key properties of 2-(dodecylamino)benzonitrile?
2-(dodecylamino)benzonitrile has a molecular weight of 286.46 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)benzonitrile is sourced from PubChem (CID 63488308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).