2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile

C18H18N2O2 — CID 82027149

IUPAC2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile
SMILESCCN(Cc1ccccc1)C(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O2/c1-2-20(12-14-6-4-3-5-7-14)16(11-19)15-8-9-17-18(10-15)22-13-21-17/h3-10,16H,2,12-13H2,1H3
InChIKeyBHQDGWXNWJDTTG-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.50
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile

2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile (PubChem CID 82027149) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile
PubChem CID82027149
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile
SMILESCCN(Cc1ccccc1)C(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O2/c1-2-20(12-14-6-4-3-5-7-14)16(11-19)15-8-9-17-18(10-15)22-13-21-17/h3-10,16H,2,12-13H2,1H3
InChIKeyBHQDGWXNWJDTTG-UHFFFAOYSA-N
XLogP3.50
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
CID 171532334
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine
CID 16786557

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile (CID 82027149) is 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile is CCN(Cc1ccccc1)C(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile?
The InChIKey is BHQDGWXNWJDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-20(12-14-6-4-3-5-7-14)16(11-19)15-8-9-17-18(10-15)22-13-21-17/h3-10,16H,2,12-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile is sourced from PubChem (CID 82027149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).