(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile

C12H12N2O2 — CID 28700976

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
SMILESN#C[C@@H](NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c13-6-10(14-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9-10,14H,2-3,7H2/t10-/m1/s1
InChIKeyQTLJIPPAVILPKA-SNVBAGLBSA-N
MW216.24 g/mol
LogP1.73
Rot. Bonds3

About (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile

(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile (PubChem CID 28700976) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
PubChem CID28700976
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
SMILESN#C[C@@H](NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c13-6-10(14-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9-10,14H,2-3,7H2/t10-/m1/s1
InChIKeyQTLJIPPAVILPKA-SNVBAGLBSA-N
XLogP1.73
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
2-(cyclohexylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 54894336
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile (CID 28700976) is (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile is N#C[C@@H](NC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile?
The InChIKey is QTLJIPPAVILPKA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-6-10(14-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9-10,14H,2-3,7H2/t10-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile?
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile is sourced from PubChem (CID 28700976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).