(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile

C18H19N3O3 — CID 94796302

IUPAC(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
SMILESCN(Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-20(12-14-5-3-2-4-6-14)13-16(11-19)18(22)15-7-9-17(10-8-15)21(23)24/h2-10,16,18,22H,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyKJGIXGGJUXKFTJ-FUHWJXTLSA-N
MW325.37 g/mol
LogP2.90
Rot. Bonds7

About (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile

(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile (PubChem CID 94796302) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
PubChem CID94796302
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
SMILESCN(Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-20(12-14-5-3-2-4-6-14)13-16(11-19)18(22)15-7-9-17(10-8-15)21(23)24/h2-10,16,18,22H,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyKJGIXGGJUXKFTJ-FUHWJXTLSA-N
XLogP2.90
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
CID 102357270
1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
CID 96998510
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
CID 154840817
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile (CID 94796302) is (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile is CN(Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The InChIKey is KJGIXGGJUXKFTJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20(12-14-5-3-2-4-6-14)13-16(11-19)18(22)15-7-9-17(10-8-15)21(23)24/h2-10,16,18,22H,12-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile?
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile has a molecular weight of 325.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 94796302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).