2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide

C17H19N3O4 — CID 111119934

IUPAC2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)c2ccccc2C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-10-7-13(16(18)14(8-10)20(23)24)17(22)19-9-15(21)12-6-4-3-5-11(12)2/h3-8,15,21H,9,18H2,1-2H3,(H,19,22)
InChIKeyHQGUOZVXUQVIPM-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.26
Rot. Bonds5

About 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide

2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide (PubChem CID 111119934) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide
PubChem CID111119934
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)c2ccccc2C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-10-7-13(16(18)14(8-10)20(23)24)17(22)19-9-15(21)12-6-4-3-5-11(12)2/h3-8,15,21H,9,18H2,1-2H3,(H,19,22)
InChIKeyHQGUOZVXUQVIPM-UHFFFAOYSA-N
XLogP2.26
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3,5-dimethylbenzamide
CID 111119847
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 111119780
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 111477571
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
CID 95288182
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-imidazol-1-yl-5-methylbenzamide
CID 111477581
5-chloro-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-methoxybenzamide
CID 111120000
2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide
CID 102557689

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide (CID 111119934) is 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide is Cc1cc(C(=O)NCC(O)c2ccccc2C)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide?
The InChIKey is HQGUOZVXUQVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-7-13(16(18)14(8-10)20(23)24)17(22)19-9-15(21)12-6-4-3-5-11(12)2/h3-8,15,21H,9,18H2,1-2H3,(H,19,22).
What are the key properties of 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide?
2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide is sourced from PubChem (CID 111119934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).