3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile

C13H25N3O — CID 114218691

IUPAC3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCCC1CN(CC(C#N)NC(C)C)CCCO1
InChIInChI=1S/C13H25N3O/c1-4-13-10-16(6-5-7-17-13)9-12(8-14)15-11(2)3/h11-13,15H,4-7,9-10H2,1-3H3
InChIKeyIGNLCSGYUNKPOB-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.38
Rot. Bonds5

About 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile

3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 114218691) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID114218691
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCCC1CN(CC(C#N)NC(C)C)CCCO1
InChIInChI=1S/C13H25N3O/c1-4-13-10-16(6-5-7-17-13)9-12(8-14)15-11(2)3/h11-13,15H,4-7,9-10H2,1-3H3
InChIKeyIGNLCSGYUNKPOB-UHFFFAOYSA-N
XLogP1.38
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
CID 63150560
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile
CID 63165419
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol
CID 114218337
2-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62204880
(2S)-1-(2-ethylmorpholin-4-yl)propan-2-amine
CID 103934483
2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 130485470
[4-(2-methylpropyl)-1,4-oxazepan-2-yl]methanamine
CID 131115606
3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile
CID 62230818
4-[ethyl(oxolan-2-ylmethyl)amino]-2-(propan-2-ylamino)butanenitrile
CID 63027338
4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029454
2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
CID 130485509
1-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120849628

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile (CID 114218691) is 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile is CCC1CN(CC(C#N)NC(C)C)CCCO1.
What is the InChIKey of 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile?
The InChIKey is IGNLCSGYUNKPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-13-10-16(6-5-7-17-13)9-12(8-14)15-11(2)3/h11-13,15H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile?
3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 239.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 114218691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).