2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride

C12H18ClN3O — CID 115617505

IUPAC2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride
SMILESCl.N#CCN1CCC(NCc2ccoc2)CC1
InChIInChI=1S/C12H17N3O.ClH/c13-4-7-15-5-1-12(2-6-15)14-9-11-3-8-16-10-11;/h3,8,10,12,14H,1-2,5-7,9H2;1H
InChIKeyFPLBRYYFZNJNOQ-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride

2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride (PubChem CID 115617505) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride
PubChem CID115617505
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride
SMILESCl.N#CCN1CCC(NCc2ccoc2)CC1
InChIInChI=1S/C12H17N3O.ClH/c13-4-7-15-5-1-12(2-6-15)14-9-11-3-8-16-10-11;/h3,8,10,12,14H,1-2,5-7,9H2;1H
InChIKeyFPLBRYYFZNJNOQ-UHFFFAOYSA-N
XLogP1.78
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride?
The IUPAC name of 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride (CID 115617505) is 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride is Cl.N#CCN1CCC(NCc2ccoc2)CC1.
What is the InChIKey of 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride?
The InChIKey is FPLBRYYFZNJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.ClH/c13-4-7-15-5-1-12(2-6-15)14-9-11-3-8-16-10-11;/h3,8,10,12,14H,1-2,5-7,9H2;1H.
What are the key properties of 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride?
2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-3-ylmethylamino)piperidin-1-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 115617505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).