2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide

C15H23N3O4 — CID 110016320

IUPAC2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide
SMILESCCC(CC)(CCO)CNC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-3-15(4-2,8-9-19)10-17-14(20)13-11(16)6-5-7-12(13)18(21)22/h5-7,19H,3-4,8-10,16H2,1-2H3,(H,17,20)
InChIKeyFTYFNDHUUFSGRU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.10
Rot. Bonds8

About 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide

2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide (PubChem CID 110016320) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide
PubChem CID110016320
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide
SMILESCCC(CC)(CCO)CNC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-3-15(4-2,8-9-19)10-17-14(20)13-11(16)6-5-7-12(13)18(21)22/h5-7,19H,3-4,8-10,16H2,1-2H3,(H,17,20)
InChIKeyFTYFNDHUUFSGRU-UHFFFAOYSA-N
XLogP2.10
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.10
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

2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(2-nitrophenyl)acetamide
CID 103843631
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
2-amino-N-[(1-hydroxycycloheptyl)methyl]-6-nitrobenzamide
CID 110014673
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606
2-amino-N-[(2-hydroxycyclopentyl)methyl]-6-nitrobenzamide
CID 110014804
N-[2-(aminomethyl)-2-ethylbutyl]-2,6-dihydroxybenzamide
CID 106250427
2-amino-N-(2-ethoxy-2-methylpropyl)-6-methylbenzamide
CID 114940283

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide (CID 110016320) is 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide is CCC(CC)(CCO)CNC(=O)c1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide?
The InChIKey is FTYFNDHUUFSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-3-15(4-2,8-9-19)10-17-14(20)13-11(16)6-5-7-12(13)18(21)22/h5-7,19H,3-4,8-10,16H2,1-2H3,(H,17,20).
What are the key properties of 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide?
2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide has a molecular weight of 309.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide is sourced from PubChem (CID 110016320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).