4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile

C13H25N3 — CID 63029256

IUPAC4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC1CCCN(CCC(C#N)NC(C)C)C1
InChIInChI=1S/C13H25N3/c1-11(2)15-13(9-14)6-8-16-7-4-5-12(3)10-16/h11-13,15H,4-8,10H2,1-3H3
InChIKeyRQFZNVKWGBHNIQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds5

About 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile

4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029256) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID63029256
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC1CCCN(CCC(C#N)NC(C)C)C1
InChIInChI=1S/C13H25N3/c1-11(2)15-13(9-14)6-8-16-7-4-5-12(3)10-16/h11-13,15H,4-8,10H2,1-3H3
InChIKeyRQFZNVKWGBHNIQ-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile (CID 63029256) is 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile is CC1CCCN(CCC(C#N)NC(C)C)C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is RQFZNVKWGBHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-11(2)15-13(9-14)6-8-16-7-4-5-12(3)10-16/h11-13,15H,4-8,10H2,1-3H3.
What are the key properties of 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).