3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile

C19H29N3 — CID 78804123

IUPAC3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile
SMILESCC1CCCC(NCc2ccc(N(C)CCC#N)cc2)C1C
InChIInChI=1S/C19H29N3/c1-15-6-4-7-19(16(15)2)21-14-17-8-10-18(11-9-17)22(3)13-5-12-20/h8-11,15-16,19,21H,4-7,13-14H2,1-3H3
InChIKeyLPYYBYCQLOQGMJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.95
Rot. Bonds6

About 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile

3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile (PubChem CID 78804123) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile
PubChem CID78804123
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile
SMILESCC1CCCC(NCc2ccc(N(C)CCC#N)cc2)C1C
InChIInChI=1S/C19H29N3/c1-15-6-4-7-19(16(15)2)21-14-17-8-10-18(11-9-17)22(3)13-5-12-20/h8-11,15-16,19,21H,4-7,13-14H2,1-3H3
InChIKeyLPYYBYCQLOQGMJ-UHFFFAOYSA-N
XLogP3.95
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N,N-diethylaniline
CID 43079092
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
(1R,2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 11920641
3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile
CID 111468795
N-[(3,4-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43081867
4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 43179140
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
N'-(4-ethylphenyl)-N'-methyl-N-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63502730
N-[(4-ethylphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907324
N-[(3,5-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 60788665
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile (CID 78804123) is 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile is CC1CCCC(NCc2ccc(N(C)CCC#N)cc2)C1C.
What is the InChIKey of 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile?
The InChIKey is LPYYBYCQLOQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-15-6-4-7-19(16(15)2)21-14-17-8-10-18(11-9-17)22(3)13-5-12-20/h8-11,15-16,19,21H,4-7,13-14H2,1-3H3.
What are the key properties of 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile?
3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile has a molecular weight of 299.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 78804123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).