3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile

C14H18N2O2 — CID 115231282

IUPAC3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
SMILESCc1cc2c(cc1CCN(C)CCC#N)OCO2
InChIInChI=1S/C14H18N2O2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-4,6-7,10H2,1-2H3
InChIKeyCMZJLRRWWKWXSV-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds5

About 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile

3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile (PubChem CID 115231282) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
PubChem CID115231282
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
SMILESCc1cc2c(cc1CCN(C)CCC#N)OCO2
InChIInChI=1S/C14H18N2O2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-4,6-7,10H2,1-2H3
InChIKeyCMZJLRRWWKWXSV-UHFFFAOYSA-N
XLogP2.11
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
CID 115231159
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115130588
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile (CID 115231282) is 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile is Cc1cc2c(cc1CCN(C)CCC#N)OCO2.
What is the InChIKey of 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The InChIKey is CMZJLRRWWKWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-4,6-7,10H2,1-2H3.
What are the key properties of 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile is sourced from PubChem (CID 115231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).