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

C14H18N2O2 — CID 115130588

IUPAC2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
SMILESCc1cc2c(cc1CCN(C)C(C)C#N)OCO2
InChIInChI=1S/C14H18N2O2/c1-10-6-13-14(18-9-17-13)7-12(10)4-5-16(3)11(2)8-15/h6-7,11H,4-5,9H2,1-3H3
InChIKeyFTLZYWUUGAEJFE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds4

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

2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile (PubChem CID 115130588) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
PubChem CID115130588
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
SMILESCc1cc2c(cc1CCN(C)C(C)C#N)OCO2
InChIInChI=1S/C14H18N2O2/c1-10-6-13-14(18-9-17-13)7-12(10)4-5-16(3)11(2)8-15/h6-7,11H,4-5,9H2,1-3H3
InChIKeyFTLZYWUUGAEJFE-UHFFFAOYSA-N
XLogP2.11
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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(+)-3,4-(Methylenedioxy)amphetamine
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3,4-Mdpa
CID 559375
MDE hydrochloride
CID 3057998
(-)-3,4-(Methylenedioxy)amphetamine
CID 3046161
N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine
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Homarylamine
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(+)-Methylenedioxymethamphetamine
CID 854031

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The IUPAC name of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile (CID 115130588) is 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile.
What is the SMILES notation for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The canonical SMILES for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile is Cc1cc2c(cc1CCN(C)C(C)C#N)OCO2.
What is the InChIKey of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
The InChIKey is FTLZYWUUGAEJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-6-13-14(18-9-17-13)7-12(10)4-5-16(3)11(2)8-15/h6-7,11H,4-5,9H2,1-3H3.
What are the key properties of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile?
2-[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, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile is sourced from PubChem (CID 115130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).