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

C14H27N3 — CID 115254668

IUPAC3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile
SMILESCC(C)C(C#N)CNCCC1CCCN(C)C1
InChIInChI=1S/C14H27N3/c1-12(2)14(9-15)10-16-7-6-13-5-4-8-17(3)11-13/h12-14,16H,4-8,10-11H2,1-3H3
InChIKeyLKVJZLCPJXXEIV-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.10
Rot. Bonds6

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

3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile (PubChem CID 115254668) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile
PubChem CID115254668
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile
SMILESCC(C)C(C#N)CNCCC1CCCN(C)C1
InChIInChI=1S/C14H27N3/c1-12(2)14(9-15)10-16-7-6-13-5-4-8-17(3)11-13/h12-14,16H,4-8,10-11H2,1-3H3
InChIKeyLKVJZLCPJXXEIV-UHFFFAOYSA-N
XLogP2.10
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.10
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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Related Compounds

N-methyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]ethane-1,2-diamine
CID 115196067
3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
CID 115252234
2,2-dimethyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,3-diamine
CID 115200230
4-methyl-1-N-[2-(1-methylpiperidin-3-yl)ethyl]pentane-1,4-diamine
CID 115205476
3-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]butanenitrile
CID 116931781
2-(1-methylpiperidin-3-yl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208430
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 115876275
3-(1-methylpiperidin-3-yl)propanal
CID 83905184
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-propan-2-ylsulfanylacetamide
CID 56714335
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 95207648
2-cyano-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 115188639
1-methyl-3-(2-propan-2-yloxyethyl)piperidine
CID 169034936

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile (CID 115254668) is 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile is CC(C)C(C#N)CNCCC1CCCN(C)C1.
What is the InChIKey of 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile?
The InChIKey is LKVJZLCPJXXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2)14(9-15)10-16-7-6-13-5-4-8-17(3)11-13/h12-14,16H,4-8,10-11H2,1-3H3.
What are the key properties of 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile?
3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).