4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile

C15H20N2O2 — CID 43329607

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O2/c1-11(2)17-15(3,9-16)7-6-12-4-5-13-14(8-12)19-10-18-13/h4-5,8,11,17H,6-7,10H2,1-3H3
InChIKeyKAOYWKGSBYRIEM-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.63
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 43329607) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID43329607
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O2/c1-11(2)17-15(3,9-16)7-6-12-4-5-13-14(8-12)19-10-18-13/h4-5,8,11,17H,6-7,10H2,1-3H3
InChIKeyKAOYWKGSBYRIEM-UHFFFAOYSA-N
XLogP2.63
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)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-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
CID 62542221
4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198
4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65308436
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
4-(1,3-benzodioxol-5-yl)-2-N-cyclopentyl-2-methylbutane-1,2-diamine
CID 65383734
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 43329607) is 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is KAOYWKGSBYRIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(2)17-15(3,9-16)7-6-12-4-5-13-14(8-12)19-10-18-13/h4-5,8,11,17H,6-7,10H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 43329607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).