2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen

C12H27N3 — CID 142227898

IUPAC2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen
SMILESCC.CN1CCC(CCC(N)C#N)CC1.[H][H]
InChIInChI=1S/C10H19N3.C2H6.H2/c1-13-6-4-9(5-7-13)2-3-10(12)8-11;1-2;/h9-10H,2-7,12H2,1H3;1-2H3;1H
InChIKeyVXFXWJIIDUEKCD-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.23
Rot. Bonds3

About 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen

2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen (PubChem CID 142227898) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen
PubChem CID142227898
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen
SMILESCC.CN1CCC(CCC(N)C#N)CC1.[H][H]
InChIInChI=1S/C10H19N3.C2H6.H2/c1-13-6-4-9(5-7-13)2-3-10(12)8-11;1-2;/h9-10H,2-7,12H2,1H3;1-2H3;1H
InChIKeyVXFXWJIIDUEKCD-UHFFFAOYSA-N
XLogP2.23
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(1-methylpiperidin-4-yl)butanenitrile
CID 142228000
2-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanenitrile
CID 63273995
2-amino-5-cyclooctylpentanenitrile;ethane;molecular hydrogen
CID 142227431
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
1-methyl-4-[2-(4-propan-2-ylcyclohexyl)ethyl]piperidine
CID 178033502
1-(1-methylpyrrolidin-3-yl)pentan-3-amine
CID 83980580
2-amino-4-(3-ethylpiperidin-1-yl)butanenitrile
CID 63028493
2-amino-4-[4-(dimethylamino)piperidin-1-yl]butanenitrile
CID 63027921
3-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]butanenitrile
CID 116931781
N-(dicyclopropylmethyl)-2-(1-methylpiperidin-4-yl)ethanamine
CID 115717378
ethane;(1-methylpiperidin-4-yl)methanamine
CID 91043349
1-methyl-3-(3-methylbutyl)pyrrolidine
CID 58945066

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen?
The IUPAC name of 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen (CID 142227898) is 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen.
What is the SMILES notation for 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen?
The canonical SMILES for 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen is CC.CN1CCC(CCC(N)C#N)CC1.[H][H].
What is the InChIKey of 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen?
The InChIKey is VXFXWJIIDUEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3.C2H6.H2/c1-13-6-4-9(5-7-13)2-3-10(12)8-11;1-2;/h9-10H,2-7,12H2,1H3;1-2H3;1H.
What are the key properties of 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen?
2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen has a molecular weight of 213.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-methylpiperidin-4-yl)butanenitrile;ethane;molecular hydrogen is sourced from PubChem (CID 142227898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).