3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile

C13H25N3 — CID 116960745

IUPAC3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile
SMILESCNC(C1CCCN(C)C1)C(C#N)C(C)C
InChIInChI=1S/C13H25N3/c1-10(2)12(8-14)13(15-3)11-6-5-7-16(4)9-11/h10-13,15H,5-7,9H2,1-4H3
InChIKeyCYEQESQJURDTPE-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile

3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile (PubChem CID 116960745) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile
PubChem CID116960745
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile
SMILESCNC(C1CCCN(C)C1)C(C#N)C(C)C
InChIInChI=1S/C13H25N3/c1-10(2)12(8-14)13(15-3)11-6-5-7-16(4)9-11/h10-13,15H,5-7,9H2,1-4H3
InChIKeyCYEQESQJURDTPE-UHFFFAOYSA-N
XLogP1.71
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-2-(1-methylpiperidin-3-yl)acetic acid
CID 83483250
N-methyl-1-(1-methylazepan-3-yl)ethanamine
CID 83905848
2-(methylamino)-2-(1-methylpyrrolidin-3-yl)acetonitrile
CID 116955072
3-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]butan-2-amine
CID 43308727
1-cyclobutyl-N-[1-(1-methylpiperidin-3-yl)ethyl]ethanamine
CID 115896474
1-N-methyl-1-(1-methylpiperidin-3-yl)pentane-1,4-diamine
CID 116949940
methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate
CID 61142649
1-methyl-3-(2-methylpentan-3-yl)piperidine
CID 137432398
3-(methylamino)-3-(1-methylpiperidin-3-yl)propane-1-thiol
CID 116831489
1-N,2-N,2-trimethyl-1-(1-methylpiperidin-3-yl)propane-1,2-diamine
CID 116954118
2-cyano-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 115188639
2-[1-(1-methylpiperidin-3-yl)ethylamino]acetamide
CID 43307274

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile (CID 116960745) is 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile is CNC(C1CCCN(C)C1)C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile?
The InChIKey is CYEQESQJURDTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-10(2)12(8-14)13(15-3)11-6-5-7-16(4)9-11/h10-13,15H,5-7,9H2,1-4H3.
What are the key properties of 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile?
3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile has a molecular weight of 223.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile is sourced from PubChem (CID 116960745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).