4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide

C12H16ClN3O4 — CID 79385580

IUPAC4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6,14H2,1-3H3
InChIKeyGOEHSZJEYASRAO-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.67
Rot. Bonds4

About 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide

4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide (PubChem CID 79385580) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
PubChem CID79385580
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6,14H2,1-3H3
InChIKeyGOEHSZJEYASRAO-UHFFFAOYSA-N
XLogP1.67
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
3,5-diamino-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79384757
4-amino-3,5-difluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385577
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
4-amino-3-chloro-N-ethyl-N-(2-methoxyethyl)-5-nitrobenzamide
CID 62162114

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide (CID 79385580) is 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide is CN(CC(C)(C)O)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The InChIKey is GOEHSZJEYASRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6,14H2,1-3H3.
What are the key properties of 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide has a molecular weight of 301.73 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 79385580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).