4-propan-2-yl-1,4-oxazepane;hydrate

C8H19NO2 — CID 176712925

IUPAC4-propan-2-yl-1,4-oxazepane;hydrate
SMILESCC(C)N1CCCOCC1.O
InChIInChI=1S/C8H17NO.H2O/c1-8(2)9-4-3-6-10-7-5-9;/h8H,3-7H2,1-2H3;1H2
InChIKeyNMWYMXPJTBVSOM-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.29
Rot. Bonds1

About 4-propan-2-yl-1,4-oxazepane;hydrate

4-propan-2-yl-1,4-oxazepane;hydrate (PubChem CID 176712925) has the molecular formula C8H19NO2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 4-propan-2-yl-1,4-oxazepane;hydrate.

Molecular Properties

Compound Name4-propan-2-yl-1,4-oxazepane;hydrate
PubChem CID176712925
Molecular FormulaC8H19NO2
Molecular Weight161.25 g/mol
Exact Mass161.14
IUPAC Name4-propan-2-yl-1,4-oxazepane;hydrate
SMILESCC(C)N1CCCOCC1.O
InChIInChI=1S/C8H17NO.H2O/c1-8(2)9-4-3-6-10-7-5-9;/h8H,3-7H2,1-2H3;1H2
InChIKeyNMWYMXPJTBVSOM-UHFFFAOYSA-N
XLogP0.29
TPSA43.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-propan-2-yl-1,4-oxazepane;hydrate 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

fluoromethane;4-propan-2-ylmorpholine
CID 177187231
1-methylpiperidine;4-propan-2-ylmorpholine
CID 176969911
1,4-di(propan-2-yl)piperazine;tetrakis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158438628
butane;methane;4-propan-2-ylmorpholine;yttrium
CID 158385716
ethane;4-propan-2-ylmorpholine;4-propan-2-yloxane;bis(1-propan-2-ylpiperidine)
CID 161339699
1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-ylazocane;1-propan-2-yl-1,4-diazepane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158844378
4-(1,4-oxazepan-4-yl)pentan-2-amine
CID 64708259
1-propan-2-ylazetidine;1-propan-2-ylimidazolidine;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167703240
morpholine;1-propan-2-ylpiperidine
CID 172575779
ethane;1-propan-2-ylpyrrolidine
CID 167557798
CID 153331427
CID 153331427
4-(1,4-oxazepan-4-yl)pentan-2-one
CID 64696480

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,4-oxazepane;hydrate?
The IUPAC name of 4-propan-2-yl-1,4-oxazepane;hydrate (CID 176712925) is 4-propan-2-yl-1,4-oxazepane;hydrate.
What is the SMILES notation for 4-propan-2-yl-1,4-oxazepane;hydrate?
The canonical SMILES for 4-propan-2-yl-1,4-oxazepane;hydrate is CC(C)N1CCCOCC1.O.
What is the InChIKey of 4-propan-2-yl-1,4-oxazepane;hydrate?
The InChIKey is NMWYMXPJTBVSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.H2O/c1-8(2)9-4-3-6-10-7-5-9;/h8H,3-7H2,1-2H3;1H2.
What are the key properties of 4-propan-2-yl-1,4-oxazepane;hydrate?
4-propan-2-yl-1,4-oxazepane;hydrate has a molecular weight of 161.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,4-oxazepane;hydrate is sourced from PubChem (CID 176712925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).