3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile

C9H18N2O — CID 61451257

IUPAC3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
SMILESCOCC(C)N(C)C(C)CC#N
InChIInChI=1S/C9H18N2O/c1-8(5-6-10)11(3)9(2)7-12-4/h8-9H,5,7H2,1-4H3
InChIKeyATUQSNKDBMAPQE-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.26
Rot. Bonds5

About 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile

3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile (PubChem CID 61451257) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
PubChem CID61451257
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
SMILESCOCC(C)N(C)C(C)CC#N
InChIInChI=1S/C9H18N2O/c1-8(5-6-10)11(3)9(2)7-12-4/h8-9H,5,7H2,1-4H3
InChIKeyATUQSNKDBMAPQE-UHFFFAOYSA-N
XLogP1.26
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile?
The IUPAC name of 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile (CID 61451257) is 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile?
The canonical SMILES for 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile is COCC(C)N(C)C(C)CC#N.
What is the InChIKey of 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile?
The InChIKey is ATUQSNKDBMAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(5-6-10)11(3)9(2)7-12-4/h8-9H,5,7H2,1-4H3.
What are the key properties of 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile?
3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile has a molecular weight of 170.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile is sourced from PubChem (CID 61451257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).