2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile

C14H20N2O — CID 11550414

IUPAC2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
SMILESCCC[C@@H](CO)N(CC#N)Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-2-6-14(12-17)16(10-9-15)11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,2,6,10-12H2,1H3/t14-/m0/s1
InChIKeyDHSKZQJIDXOYGE-AWEZNQCLSA-N
MW232.33 g/mol
LogP2.17
Rot. Bonds7

About 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile

2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile (PubChem CID 11550414) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
PubChem CID11550414
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
SMILESCCC[C@@H](CO)N(CC#N)Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-2-6-14(12-17)16(10-9-15)11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,2,6,10-12H2,1H3/t14-/m0/s1
InChIKeyDHSKZQJIDXOYGE-AWEZNQCLSA-N
XLogP2.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
CID 170222607
2-N-benzyl-2-N-ethylpentane-1,2-diamine
CID 43126066
2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile
CID 111543401
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol
CID 14610936
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile?
The IUPAC name of 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile (CID 11550414) is 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile is CCC[C@@H](CO)N(CC#N)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile?
The InChIKey is DHSKZQJIDXOYGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-6-14(12-17)16(10-9-15)11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,2,6,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile?
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile is sourced from PubChem (CID 11550414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).