2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile

C15H21N3 — CID 117004843

IUPAC2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1ccc(N2CCCC(N(C)CC#N)C2)cc1
InChIInChI=1S/C15H21N3/c1-13-5-7-14(8-6-13)18-10-3-4-15(12-18)17(2)11-9-16/h5-8,15H,3-4,10-12H2,1-2H3
InChIKeyORYMEJMKTDPRBG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.42
Rot. Bonds3

About 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile

2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile (PubChem CID 117004843) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
PubChem CID117004843
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1ccc(N2CCCC(N(C)CC#N)C2)cc1
InChIInChI=1S/C15H21N3/c1-13-5-7-14(8-6-13)18-10-3-4-15(12-18)17(2)11-9-16/h5-8,15H,3-4,10-12H2,1-2H3
InChIKeyORYMEJMKTDPRBG-UHFFFAOYSA-N
XLogP2.42
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
CID 117004856
2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile
CID 117004844
2-[methyl-(1-methylpiperidin-3-yl)amino]acetonitrile
CID 62548009
4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 117005027
2-[methyl-(1-prop-2-enylpiperidin-3-yl)amino]acetonitrile
CID 117004825
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005013
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
CID 117003604
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
(3S)-N-(2-methoxyethyl)-N-methyl-1-phenylpiperidin-3-amine
CID 96567567
1-(4-methylphenyl)azepan-3-amine
CID 84672656
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile (CID 117004843) is 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile is Cc1ccc(N2CCCC(N(C)CC#N)C2)cc1.
What is the InChIKey of 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The InChIKey is ORYMEJMKTDPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13-5-7-14(8-6-13)18-10-3-4-15(12-18)17(2)11-9-16/h5-8,15H,3-4,10-12H2,1-2H3.
What are the key properties of 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile?
2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).