(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile

C14H20N2 — CID 101095411

IUPAC(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
SMILESC[C@@H](N[C@H](C#N)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20N2/c1-11(12-8-6-5-7-9-12)16-13(10-15)14(2,3)4/h5-9,11,13,16H,1-4H3/t11-,13-/m1/s1
InChIKeyGTKIFEDYSFURFE-DGCLKSJQSA-N
MW216.33 g/mol
LogP3.28
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile

(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile (PubChem CID 101095411) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
PubChem CID101095411
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
SMILESC[C@@H](N[C@H](C#N)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20N2/c1-11(12-8-6-5-7-9-12)16-13(10-15)14(2,3)4/h5-9,11,13,16H,1-4H3/t11-,13-/m1/s1
InChIKeyGTKIFEDYSFURFE-DGCLKSJQSA-N
XLogP3.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
CID 21026564
2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 67579620
1-N'-tert-butyl-1-N-[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070986
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
2-(benzylamino)-3,3-dimethylbutanenitrile
CID 10679630
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
N-[(1R)-1-phenylethyl]propan-2-amine;hydrochloride
CID 22831491
(2R)-2-(2-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 10545906
(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
CID 167570307
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile (CID 101095411) is (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile is C[C@@H](N[C@H](C#N)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
The InChIKey is GTKIFEDYSFURFE-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H20N2/c1-11(12-8-6-5-7-9-12)16-13(10-15)14(2,3)4/h5-9,11,13,16H,1-4H3/t11-,13-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile?
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile is sourced from PubChem (CID 101095411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).