2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile

C10H19N3O — CID 131197800

IUPAC2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
SMILESCNC(C#N)CN1CCCOCC1C
InChIInChI=1S/C10H19N3O/c1-9-8-14-5-3-4-13(9)7-10(6-11)12-2/h9-10,12H,3-5,7-8H2,1-2H3
InChIKeyCHXIPSKREBIRIL-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.21
Rot. Bonds3

About 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile

2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile (PubChem CID 131197800) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
PubChem CID131197800
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
SMILESCNC(C#N)CN1CCCOCC1C
InChIInChI=1S/C10H19N3O/c1-9-8-14-5-3-4-13(9)7-10(6-11)12-2/h9-10,12H,3-5,7-8H2,1-2H3
InChIKeyCHXIPSKREBIRIL-UHFFFAOYSA-N
XLogP0.21
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile?
The IUPAC name of 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile (CID 131197800) is 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile.
What is the SMILES notation for 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile?
The canonical SMILES for 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile is CNC(C#N)CN1CCCOCC1C.
What is the InChIKey of 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile?
The InChIKey is CHXIPSKREBIRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-9-8-14-5-3-4-13(9)7-10(6-11)12-2/h9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile?
2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile has a molecular weight of 197.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile is sourced from PubChem (CID 131197800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).