N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide

C16H18N2O2 — CID 102238133

IUPACN-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
SMILESO=NN(Cc1ccccc1)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c19-13-16(11-14-7-3-1-4-8-14)18(17-20)12-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-/m0/s1
InChIKeyAZAKUXHNEMTMNX-INIZCTEOSA-N
MW270.33 g/mol
LogP2.77
Rot. Bonds7

About N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide

N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide (PubChem CID 102238133) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
PubChem CID102238133
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
SMILESO=NN(Cc1ccccc1)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c19-13-16(11-14-7-3-1-4-8-14)18(17-20)12-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-/m0/s1
InChIKeyAZAKUXHNEMTMNX-INIZCTEOSA-N
XLogP2.77
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
CID 170222607
N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
CID 11037551
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
CID 92856182
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
1,3-diphenylpropan-2-yl(phenyl)carbamic acid
CID 11051156
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017
N-benzyl-N-methylnitrous amide
CID 13643
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide?
The IUPAC name of N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide (CID 102238133) is N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide?
The canonical SMILES for N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide is O=NN(Cc1ccccc1)[C@H](CO)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide?
The InChIKey is AZAKUXHNEMTMNX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-13-16(11-14-7-3-1-4-8-14)18(17-20)12-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide?
N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide has a molecular weight of 270.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide is sourced from PubChem (CID 102238133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).