2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile

C12H16N2O — CID 71988819

IUPAC2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
SMILESC[C@H](CO)N(CC#N)Cc1ccccc1
InChIInChI=1S/C12H16N2O/c1-11(10-15)14(8-7-13)9-12-5-3-2-4-6-12/h2-6,11,15H,8-10H2,1H3/t11-/m1/s1
InChIKeyGXTFJOFLDQZXFV-LLVKDONJSA-N
MW204.27 g/mol
LogP1.39
Rot. Bonds5

About 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile

2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile (PubChem CID 71988819) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
PubChem CID71988819
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
SMILESC[C@H](CO)N(CC#N)Cc1ccccc1
InChIInChI=1S/C12H16N2O/c1-11(10-15)14(8-7-13)9-12-5-3-2-4-6-12/h2-6,11,15H,8-10H2,1H3/t11-/m1/s1
InChIKeyGXTFJOFLDQZXFV-LLVKDONJSA-N
XLogP1.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.39
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

3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
2-[1-aminopropan-2-yl(benzyl)amino]ethanol
CID 62116860
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
CID 11573236
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
2-[benzyl(2-hydroxyethyl)amino]butanenitrile
CID 62115822
3-[benzyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 58405259
(2S)-2-[(dibenzylamino)methyl]butan-1-ol
CID 102574363
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile?
The IUPAC name of 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile (CID 71988819) is 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile is C[C@H](CO)N(CC#N)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile?
The InChIKey is GXTFJOFLDQZXFV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O/c1-11(10-15)14(8-7-13)9-12-5-3-2-4-6-12/h2-6,11,15H,8-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile?
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile is sourced from PubChem (CID 71988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).