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

C22H18N2O2 — CID 101483032

IUPAC(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
SMILESN#C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O2/c23-14-19(18-11-12-20-21(13-18)26-15-25-20)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19,22,24H,15H2/t19-/m1/s1
InChIKeyBREUAUJFAASREC-LJQANCHMSA-N
MW342.40 g/mol
LogP4.36
Rot. Bonds5

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

(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 101483032) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
PubChem CID101483032
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
SMILESN#C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O2/c23-14-19(18-11-12-20-21(13-18)26-15-25-20)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19,22,24H,15H2/t19-/m1/s1
InChIKeyBREUAUJFAASREC-LJQANCHMSA-N
XLogP4.36
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile (CID 101483032) is (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile is N#C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is BREUAUJFAASREC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18N2O2/c23-14-19(18-11-12-20-21(13-18)26-15-25-20)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19,22,24H,15H2/t19-/m1/s1.
What are the key properties of (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 342.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 101483032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).