2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile

C14H18N2O2 — CID 116960617

IUPAC2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H18N2O2/c1-4-10(7-15)14(16-3)11-6-13-12(5-9(11)2)17-8-18-13/h5-6,10,14,16H,4,8H2,1-3H3
InChIKeyWJCVWPYXDSXMLB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.53
Rot. Bonds4

About 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile

2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile (PubChem CID 116960617) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
PubChem CID116960617
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H18N2O2/c1-4-10(7-15)14(16-3)11-6-13-12(5-9(11)2)17-8-18-13/h5-6,10,14,16H,4,8H2,1-3H3
InChIKeyWJCVWPYXDSXMLB-UHFFFAOYSA-N
XLogP2.53
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]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

N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116948789
3-methyl-2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116960192
N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 116964754
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
2-[methylamino-(2,3,4-trimethylphenyl)methyl]butanenitrile
CID 116960620
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
N,2-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116948739
2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960565
4-(methylamino)-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-ol
CID 116953026
2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 116953267
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457

Frequently Asked Questions

What is the IUPAC name of 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile?
The IUPAC name of 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile (CID 116960617) is 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile?
The canonical SMILES for 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile is CCC(C#N)C(NC)c1cc2c(cc1C)OCO2.
What is the InChIKey of 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile?
The InChIKey is WJCVWPYXDSXMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-10(7-15)14(16-3)11-6-13-12(5-9(11)2)17-8-18-13/h5-6,10,14,16H,4,8H2,1-3H3.
What are the key properties of 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile?
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile is sourced from PubChem (CID 116960617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).