3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile

C9H17ClN2O — CID 173300259

IUPAC3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile
SMILESCC(C)N(OC(Cl)CC#N)C(C)C
InChIInChI=1S/C9H17ClN2O/c1-7(2)12(8(3)4)13-9(10)5-6-11/h7-9H,5H2,1-4H3
InChIKeyHTNKWYFOMONKRS-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.52
Rot. Bonds5

About 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile

3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile (PubChem CID 173300259) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile.

Molecular Properties

Compound Name3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile
PubChem CID173300259
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile
SMILESCC(C)N(OC(Cl)CC#N)C(C)C
InChIInChI=1S/C9H17ClN2O/c1-7(2)12(8(3)4)13-9(10)5-6-11/h7-9H,5H2,1-4H3
InChIKeyHTNKWYFOMONKRS-UHFFFAOYSA-N
XLogP2.52
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium
CID 54348775
3,3-dichloropropanenitrile
CID 18537751
2-cyanoethyl-[di(propan-2-yl)amino]oxyphosphinous acid
CID 167509215
3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile
CID 155072191
3-chloropentanenitrile
CID 23266229
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
(3S)-3-aminobutanenitrile
CID 51418887
3-[chloro-di(propan-2-yl)phosphanylamino]propanenitrile
CID 87743753
3-[propan-2-yl(propyl)amino]butanenitrile
CID 60914318
(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 54084108
N-chloro-(2-cyanoethoxy)-N-[di(propan-2-yl)amino]phosphonamidous acid
CID 54224854
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile?
The IUPAC name of 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile (CID 173300259) is 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile.
What is the SMILES notation for 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile?
The canonical SMILES for 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile is CC(C)N(OC(Cl)CC#N)C(C)C.
What is the InChIKey of 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile?
The InChIKey is HTNKWYFOMONKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-7(2)12(8(3)4)13-9(10)5-6-11/h7-9H,5H2,1-4H3.
What are the key properties of 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile?
3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile has a molecular weight of 204.70 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-[di(propan-2-yl)amino]oxypropanenitrile is sourced from PubChem (CID 173300259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).