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

C9H17N3O — CID 62974947

IUPAC2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile
SMILESCNC(C#N)CN1CCCOCC1
InChIInChI=1S/C9H17N3O/c1-11-9(7-10)8-12-3-2-5-13-6-4-12/h9,11H,2-6,8H2,1H3
InChIKeyJOIQDCPILMZDPL-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.18
Rot. Bonds3

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

2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (PubChem CID 62974947) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile
PubChem CID62974947
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile
SMILESCNC(C#N)CN1CCCOCC1
InChIInChI=1S/C9H17N3O/c1-11-9(7-10)8-12-3-2-5-13-6-4-12/h9,11H,2-6,8H2,1H3
InChIKeyJOIQDCPILMZDPL-UHFFFAOYSA-N
XLogP-0.18
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile?
The IUPAC name of 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (CID 62974947) is 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile.
What is the SMILES notation for 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile?
The canonical SMILES for 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile is CNC(C#N)CN1CCCOCC1.
What is the InChIKey of 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile?
The InChIKey is JOIQDCPILMZDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-11-9(7-10)8-12-3-2-5-13-6-4-12/h9,11H,2-6,8H2,1H3.
What are the key properties of 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile?
2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile has a molecular weight of 183.25 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile is sourced from PubChem (CID 62974947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).