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

C14H18ClN3 — CID 117004800

IUPAC2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1cc(Cl)ccc1N1CCCC(NCC#N)C1
InChIInChI=1S/C14H18ClN3/c1-11-9-12(15)4-5-14(11)18-8-2-3-13(10-18)17-7-6-16/h4-5,9,13,17H,2-3,7-8,10H2,1H3
InChIKeyWGDCMZOABHVARN-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.73
Rot. Bonds3

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

2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile (PubChem CID 117004800) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
PubChem CID117004800
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1cc(Cl)ccc1N1CCCC(NCC#N)C1
InChIInChI=1S/C14H18ClN3/c1-11-9-12(15)4-5-14(11)18-8-2-3-13(10-18)17-7-6-16/h4-5,9,13,17H,2-3,7-8,10H2,1H3
InChIKeyWGDCMZOABHVARN-UHFFFAOYSA-N
XLogP2.73
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile (CID 117004800) is 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile is Cc1cc(Cl)ccc1N1CCCC(NCC#N)C1.
What is the InChIKey of 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile?
The InChIKey is WGDCMZOABHVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11-9-12(15)4-5-14(11)18-8-2-3-13(10-18)17-7-6-16/h4-5,9,13,17H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile?
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).