3-(cyclododecylamino)benzonitrile

C19H28N2 — CID 63422717

IUPAC3-(cyclododecylamino)benzonitrile
SMILESN#Cc1cccc(NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C19H28N2/c20-16-17-11-10-14-19(15-17)21-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,18,21H,1-9,12-13H2
InChIKeySNBGWCKUEGYFAF-UHFFFAOYSA-N
MW284.45 g/mol
LogP5.64
Rot. Bonds2

About 3-(cyclododecylamino)benzonitrile

3-(cyclododecylamino)benzonitrile (PubChem CID 63422717) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 3-(cyclododecylamino)benzonitrile.

Molecular Properties

Compound Name3-(cyclododecylamino)benzonitrile
PubChem CID63422717
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name3-(cyclododecylamino)benzonitrile
SMILESN#Cc1cccc(NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C19H28N2/c20-16-17-11-10-14-19(15-17)21-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,18,21H,1-9,12-13H2
InChIKeySNBGWCKUEGYFAF-UHFFFAOYSA-N
XLogP5.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 19708208
3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107447814
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
3-[[3-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 64757163
3-[(3-methoxycyclobutyl)amino]benzonitrile
CID 104869053
N-(3-cyanophenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226989
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
3-[(2,6-dimethylcyclohexyl)amino]benzonitrile
CID 43098261
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 62981268
N-(3-cyanophenyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109354032
N-(3-cyanophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298766

Frequently Asked Questions

What is the IUPAC name of 3-(cyclododecylamino)benzonitrile?
The IUPAC name of 3-(cyclododecylamino)benzonitrile (CID 63422717) is 3-(cyclododecylamino)benzonitrile.
What is the SMILES notation for 3-(cyclododecylamino)benzonitrile?
The canonical SMILES for 3-(cyclododecylamino)benzonitrile is N#Cc1cccc(NC2CCCCCCCCCCC2)c1.
What is the InChIKey of 3-(cyclododecylamino)benzonitrile?
The InChIKey is SNBGWCKUEGYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c20-16-17-11-10-14-19(15-17)21-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,18,21H,1-9,12-13H2.
What are the key properties of 3-(cyclododecylamino)benzonitrile?
3-(cyclododecylamino)benzonitrile has a molecular weight of 284.45 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclododecylamino)benzonitrile is sourced from PubChem (CID 63422717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).