2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile

C19H27N3 — CID 83997512

IUPAC2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile
SMILESCc1ccc(C2CC(NCC3CCC3)CN(CC#N)C2)cc1
InChIInChI=1S/C19H27N3/c1-15-5-7-17(8-6-15)18-11-19(14-22(13-18)10-9-20)21-12-16-3-2-4-16/h5-8,16,18-19,21H,2-4,10-14H2,1H3
InChIKeyIOMFPJYLPQUJHI-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile

2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile (PubChem CID 83997512) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile
PubChem CID83997512
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile
SMILESCc1ccc(C2CC(NCC3CCC3)CN(CC#N)C2)cc1
InChIInChI=1S/C19H27N3/c1-15-5-7-17(8-6-15)18-11-19(14-22(13-18)10-9-20)21-12-16-3-2-4-16/h5-8,16,18-19,21H,2-4,10-14H2,1H3
InChIKeyIOMFPJYLPQUJHI-UHFFFAOYSA-N
XLogP3.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541
N-(cyclohexylmethyl)-3-(4-methylphenyl)cyclobutan-1-amine
CID 43635351
ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112544182
N-(cyclobutylmethyl)-1-ethyl-5-(4-fluorophenyl)piperidin-3-amine
CID 83996965
2-[3-(cyclopropylamino)-5-(3-methylphenyl)piperidin-1-yl]acetonitrile
CID 83991978
2-[3-(cyclopentylmethylamino)piperidin-1-yl]acetonitrile
CID 83998178
N-(cyclobutylmethyl)-5-methyl-1-(4-methylphenyl)piperidin-3-amine
CID 83997250
2-[3-(cyclohexylmethylamino)piperidin-1-yl]acetonitrile
CID 83998870
1-ethyl-5-(4-methylphenyl)-N-propylpiperidin-3-amine
CID 83990850
3-[[[3-(4-methylphenyl)cyclobutyl]amino]methyl]cyclobutan-1-ol
CID 66005603
N-(cyclohexylmethyl)-5-phenyl-1-propan-2-ylpiperidin-3-amine
CID 83998453
N-(cyclobutylmethyl)-5-(3-fluorophenyl)-1-methylpiperidin-3-amine
CID 83996930

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile (CID 83997512) is 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile is Cc1ccc(C2CC(NCC3CCC3)CN(CC#N)C2)cc1.
What is the InChIKey of 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile?
The InChIKey is IOMFPJYLPQUJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-15-5-7-17(8-6-15)18-11-19(14-22(13-18)10-9-20)21-12-16-3-2-4-16/h5-8,16,18-19,21H,2-4,10-14H2,1H3.
What are the key properties of 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile?
2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile has a molecular weight of 297.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83997512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).