3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile

C18H27N3 — CID 60732885

IUPAC3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
SMILESCN(CCCNCc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C18H27N3/c1-21(18-9-3-2-4-10-18)12-6-11-20-15-17-8-5-7-16(13-17)14-19/h5,7-8,13,18,20H,2-4,6,9-12,15H2,1H3
InChIKeyXBISWPLRIOZJMS-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.30
Rot. Bonds7

About 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile

3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile (PubChem CID 60732885) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
PubChem CID60732885
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
SMILESCN(CCCNCc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C18H27N3/c1-21(18-9-3-2-4-10-18)12-6-11-20-15-17-8-5-7-16(13-17)14-19/h5,7-8,13,18,20H,2-4,6,9-12,15H2,1H3
InChIKeyXBISWPLRIOZJMS-UHFFFAOYSA-N
XLogP3.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.30
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

N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60733037
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
N'-cyclohexyl-N'-methyl-N-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60733454
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]furan-2-carbonitrile
CID 115651802
N'-cyclohexyl-N-[(2,6-difluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60980291
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile?
The IUPAC name of 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile (CID 60732885) is 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile is CN(CCCNCc1cccc(C#N)c1)C1CCCCC1.
What is the InChIKey of 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile?
The InChIKey is XBISWPLRIOZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-21(18-9-3-2-4-10-18)12-6-11-20-15-17-8-5-7-16(13-17)14-19/h5,7-8,13,18,20H,2-4,6,9-12,15H2,1H3.
What are the key properties of 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile?
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile is sourced from PubChem (CID 60732885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).