3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile

C9H17N3O — CID 130166847

IUPAC3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile
SMILESCOCC(C#N)N1CCN(C)CC1
InChIInChI=1S/C9H17N3O/c1-11-3-5-12(6-4-11)9(7-10)8-13-2/h9H,3-6,8H2,1-2H3
InChIKeyKTBGJVYCROXIKA-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.23
Rot. Bonds3

About 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile

3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile (PubChem CID 130166847) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile
PubChem CID130166847
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile
SMILESCOCC(C#N)N1CCN(C)CC1
InChIInChI=1S/C9H17N3O/c1-11-3-5-12(6-4-11)9(7-10)8-13-2/h9H,3-6,8H2,1-2H3
InChIKeyKTBGJVYCROXIKA-UHFFFAOYSA-N
XLogP-0.23
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Morpholin-4-yl)propanenitrile
CID 107134
1-(2-Methoxyethyl)-4-(3-methoxypropyl)-2-methylpiperazine
CID 53597913
1-(2-Ethoxyethyl)-4-(2-methoxyethyl)-2-methylpiperazine
CID 53609471
N,N-diethyl-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanamine
CID 68265802
3-(Morpholin-4-yl)butanenitrile
CID 60811457
2-Morpholin-4-ylbutanenitrile
CID 12467352
3-[4-(2-Methoxyethyl)-3-methylpiperazin-1-yl]butanenitrile
CID 53621689
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]propanenitrile
CID 55201397
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]butanenitrile
CID 63339656
2-[4-[2-(Trifluoromethoxy)ethyl]piperazin-1-yl]propanenitrile
CID 65803660
2-[4-[2-(Trifluoromethoxy)ethyl]piperazin-1-yl]butanenitrile
CID 65803866
1-(2-Isocyanoethyl)-4-(2-methoxyethyl)piperazine
CID 2759431

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile?
The IUPAC name of 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile (CID 130166847) is 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile is COCC(C#N)N1CCN(C)CC1.
What is the InChIKey of 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile?
The InChIKey is KTBGJVYCROXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-11-3-5-12(6-4-11)9(7-10)8-13-2/h9H,3-6,8H2,1-2H3.
What are the key properties of 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile?
3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile has a molecular weight of 183.25 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 130166847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).