N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide

C13H18N2O4 — CID 60656043

IUPACN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O4/c1-3-6-14(7-8-16)13(17)11-4-5-12(15(18)19)10(2)9-11/h4-5,9,16H,3,6-8H2,1-2H3
InChIKeyHOHFTOQCADDOPJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.75
Rot. Bonds6

About N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide

N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide (PubChem CID 60656043) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
PubChem CID60656043
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O4/c1-3-6-14(7-8-16)13(17)11-4-5-12(15(18)19)10(2)9-11/h4-5,9,16H,3,6-8H2,1-2H3
InChIKeyHOHFTOQCADDOPJ-UHFFFAOYSA-N
XLogP1.75
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
4-bromo-N-(2-hydroxyethyl)-3-methyl-N-propylbenzamide
CID 112706331
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
ethane;N-(2-hydroxyethyl)-4-methyl-N-propylbenzamide
CID 176553147
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
CID 120887038

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide (CID 60656043) is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide is CCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide?
The InChIKey is HOHFTOQCADDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-6-14(7-8-16)13(17)11-4-5-12(15(18)19)10(2)9-11/h4-5,9,16H,3,6-8H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide?
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide is sourced from PubChem (CID 60656043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).