2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

C7H14ClN3 — CID 45261341

IUPAC2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCN1CCN(CC#N)CC1.Cl
InChIInChI=1S/C7H13N3.ClH/c1-9-4-6-10(3-2-8)7-5-9;/h3-7H2,1H3;1H
InChIKeyDGHGMHXDUDZUNG-UHFFFAOYSA-N
MW175.66 g/mol
LogP0.18
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (PubChem CID 45261341) has the molecular formula C7H14ClN3 and a molecular weight of 175.66 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
PubChem CID45261341
Molecular FormulaC7H14ClN3
Molecular Weight175.66 g/mol
Exact Mass175.09
IUPAC Name2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCN1CCN(CC#N)CC1.Cl
InChIInChI=1S/C7H13N3.ClH/c1-9-4-6-10(3-2-8)7-5-9;/h3-7H2,1H3;1H
InChIKeyDGHGMHXDUDZUNG-UHFFFAOYSA-N
XLogP0.18
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 50.18
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-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (CID 45261341) is 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is CN1CCN(CC#N)CC1.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The InChIKey is DGHGMHXDUDZUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.ClH/c1-9-4-6-10(3-2-8)7-5-9;/h3-7H2,1H3;1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride has a molecular weight of 175.66 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is sourced from PubChem (CID 45261341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).