(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile

C15H20N2O2 — CID 11507186

IUPAC(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile
SMILESCC1(C)OC[C@H]([C@](C)(C#N)NCc2ccccc2)O1
InChIInChI=1S/C15H20N2O2/c1-14(2)18-10-13(19-14)15(3,11-16)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyNDNMSAQZFNIUMV-HIFRSBDPSA-N
MW260.34 g/mol
LogP2.21
Rot. Bonds4

About (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile

(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile (PubChem CID 11507186) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile
PubChem CID11507186
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile
SMILESCC1(C)OC[C@H]([C@](C)(C#N)NCc2ccccc2)O1
InChIInChI=1S/C15H20N2O2/c1-14(2)18-10-13(19-14)15(3,11-16)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyNDNMSAQZFNIUMV-HIFRSBDPSA-N
XLogP2.21
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
N-benzyl-(1,3-dioxolan-4-yl)methylamine
CID 15331863
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile
CID 124592672
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
CID 11290509
[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11368742
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(4s,5s)-4,5-Bis(benzylaminomethyl)-2,2-dimethyl-1,3-dioxolane
CID 12072328
(2S,3S)-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]hex-5-en-3-amine
CID 13479351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile?
The IUPAC name of (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile (CID 11507186) is (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile.
What is the SMILES notation for (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile?
The canonical SMILES for (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile is CC1(C)OC[C@H]([C@](C)(C#N)NCc2ccccc2)O1.
What is the InChIKey of (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile?
The InChIKey is NDNMSAQZFNIUMV-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-14(2)18-10-13(19-14)15(3,11-16)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile?
(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile is sourced from PubChem (CID 11507186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).