(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile

C16H13NO2 — CID 940181

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
SMILESN#CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO2/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,10,14H,8,11H2/t14-/m0/s1
InChIKeyLWJBRGFHRUMKQK-AWEZNQCLSA-N
MW251.28 g/mol
LogP3.46
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile

(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile (PubChem CID 940181) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
PubChem CID940181
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
SMILESN#CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO2/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,10,14H,8,11H2/t14-/m0/s1
InChIKeyLWJBRGFHRUMKQK-AWEZNQCLSA-N
XLogP3.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile (CID 940181) is (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile is N#CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile?
The InChIKey is LWJBRGFHRUMKQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13NO2/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,10,14H,8,11H2/t14-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile?
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile has a molecular weight of 251.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 940181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).