(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile

C16H24N2 — CID 167570307

IUPAC(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
SMILESCC[C@H](C)[C@H](C)[C@@H](C#N)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H24N2/c1-5-12(2)13(3)16(11-17)18-14(4)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5H2,1-4H3/t12-,13-,14-,16+/m0/s1
InChIKeyXXAMLRNRXYTYMW-RZLSGREXSA-N
MW244.38 g/mol
LogP3.91
Rot. Bonds6

About (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile

(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile (PubChem CID 167570307) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
PubChem CID167570307
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile
SMILESCC[C@H](C)[C@H](C)[C@@H](C#N)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H24N2/c1-5-12(2)13(3)16(11-17)18-14(4)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5H2,1-4H3/t12-,13-,14-,16+/m0/s1
InChIKeyXXAMLRNRXYTYMW-RZLSGREXSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5-trifluoro-2-(1-phenylethylamino)pentanenitrile
CID 87101973
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
2-(benzhydrylamino)-3-ethylpentanenitrile
CID 25017938
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
3-ethyl-N-(1-phenylethyl)pentan-2-amine
CID 63843790
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817235
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 67579620

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile?
The IUPAC name of (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile (CID 167570307) is (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile.
What is the SMILES notation for (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile?
The canonical SMILES for (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile is CC[C@H](C)[C@H](C)[C@@H](C#N)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile?
The InChIKey is XXAMLRNRXYTYMW-RZLSGREXSA-N. The full InChI is InChI=1S/C16H24N2/c1-5-12(2)13(3)16(11-17)18-14(4)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5H2,1-4H3/t12-,13-,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile?
(2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dimethyl-2-[[(1S)-1-phenylethyl]amino]hexanenitrile is sourced from PubChem (CID 167570307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).