ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile

C12H23N3O — CID 177057337

IUPACethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
SMILESC=CC#N.CC.COCCN(C)CCC#N
InChIInChI=1S/C7H14N2O.C3H3N.C2H6/c1-9(5-3-4-8)6-7-10-2;1-2-3-4;1-2/h3,5-7H2,1-2H3;2H,1H2;1-2H3
InChIKeyKPRCUOMBVBREHB-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.20
Rot. Bonds5

About ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile

ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile (PubChem CID 177057337) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile.

Molecular Properties

Compound Nameethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
PubChem CID177057337
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Nameethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
SMILESC=CC#N.CC.COCCN(C)CCC#N
InChIInChI=1S/C7H14N2O.C3H3N.C2H6/c1-9(5-3-4-8)6-7-10-2;1-2-3-4;1-2/h3,5-7H2,1-2H3;2H,1H2;1-2H3
InChIKeyKPRCUOMBVBREHB-UHFFFAOYSA-N
XLogP2.20
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
CID 161225112
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propanenitrile
CID 62843290
3-[2-methoxyethyl(2-methylprop-2-enyl)amino]propanenitrile
CID 63286745
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
3-[2-methoxyethyl(2-oxoethyl)amino]propanenitrile
CID 63285436
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739
ethane;3-methoxypropanenitrile
CID 142187534
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925
3-[3-chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655
3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
CID 146231125

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile?
The IUPAC name of ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile (CID 177057337) is ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile.
What is the SMILES notation for ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile?
The canonical SMILES for ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile is C=CC#N.CC.COCCN(C)CCC#N.
What is the InChIKey of ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile?
The InChIKey is KPRCUOMBVBREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C3H3N.C2H6/c1-9(5-3-4-8)6-7-10-2;1-2-3-4;1-2/h3,5-7H2,1-2H3;2H,1H2;1-2H3.
What are the key properties of ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile?
ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile has a molecular weight of 225.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile is sourced from PubChem (CID 177057337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).