2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile

C13H25N3 — CID 63847362

IUPAC2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile
SMILESCCCNCC1CCN(C(C#N)CC)CC1
InChIInChI=1S/C13H25N3/c1-3-7-15-11-12-5-8-16(9-6-12)13(4-2)10-14/h12-13,15H,3-9,11H2,1-2H3
InChIKeyGSTLWLJLGWKWPE-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile

2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile (PubChem CID 63847362) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile
PubChem CID63847362
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile
SMILESCCCNCC1CCN(C(C#N)CC)CC1
InChIInChI=1S/C13H25N3/c1-3-7-15-11-12-5-8-16(9-6-12)13(4-2)10-14/h12-13,15H,3-9,11H2,1-2H3
InChIKeyGSTLWLJLGWKWPE-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile (CID 63847362) is 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile is CCCNCC1CCN(C(C#N)CC)CC1.
What is the InChIKey of 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile?
The InChIKey is GSTLWLJLGWKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-3-7-15-11-12-5-8-16(9-6-12)13(4-2)10-14/h12-13,15H,3-9,11H2,1-2H3.
What are the key properties of 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile?
2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propylaminomethyl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 63847362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).