2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile

C13H25N3 — CID 103766528

IUPAC2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile
SMILESCCCN(CC#N)CCC1CCCCN1C
InChIInChI=1S/C13H25N3/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-7,9-12H2,1-2H3
InChIKeyMKMHAWDOGYFPMX-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile

2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile (PubChem CID 103766528) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile
PubChem CID103766528
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile
SMILESCCCN(CC#N)CCC1CCCCN1C
InChIInChI=1S/C13H25N3/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-7,9-12H2,1-2H3
InChIKeyMKMHAWDOGYFPMX-UHFFFAOYSA-N
XLogP2.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
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-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile?
The IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile (CID 103766528) is 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile?
The canonical SMILES for 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile is CCCN(CC#N)CCC1CCCCN1C.
What is the InChIKey of 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile?
The InChIKey is MKMHAWDOGYFPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-7,9-12H2,1-2H3.
What are the key properties of 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile?
2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile has a molecular weight of 223.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile is sourced from PubChem (CID 103766528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).