4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile

C11H22N2O — CID 63028202

IUPAC4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOC(C)(C)C
InChIInChI=1S/C11H22N2O/c1-5-7-13-10(9-12)6-8-14-11(2,3)4/h10,13H,5-8H2,1-4H3
InChIKeyZFSYCGFKPNMPDN-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.08
Rot. Bonds6

About 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile

4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile (PubChem CID 63028202) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
PubChem CID63028202
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOC(C)(C)C
InChIInChI=1S/C11H22N2O/c1-5-7-13-10(9-12)6-8-14-11(2,3)4/h10,13H,5-8H2,1-4H3
InChIKeyZFSYCGFKPNMPDN-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile 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

4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(propylamino)butanenitrile
CID 63029476
4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
CID 63855966
1-[(2-methylpropan-2-yl)oxy]-N-propylheptan-4-amine
CID 112590468
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
CID 107870915
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile (CID 63028202) is 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile is CCCNC(C#N)CCOC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile?
The InChIKey is ZFSYCGFKPNMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-5-7-13-10(9-12)6-8-14-11(2,3)4/h10,13H,5-8H2,1-4H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile?
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile has a molecular weight of 198.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).