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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Related Compounds

3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile
CID 131000694
2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
CID 131197800
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429
3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile
CID 62090564
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(methylamino)propanenitrile
CID 115561380
1-(1,4-oxazepan-4-yl)-N-propylpropan-2-amine
CID 62988157
2-(methylamino)-4-(4-methyl-1,4-diazepan-1-yl)butanenitrile
CID 63029852
N-methyl-6-(1,4-oxazepan-4-yl)hexan-2-amine
CID 62987109
3-(ethylamino)-4-(1,4-oxazepan-4-yl)butan-1-ol
CID 64897760
3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
CID 114218691
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
CID 62974570
2-ethoxy-3-(1,4-oxazepan-4-yl)propan-1-amine
CID 63070059

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).