3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide

C13H19N3O4 — CID 82989102

IUPAC3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
SMILESCC(O)CN(C)c1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(17)8-15(4)12-7-10(13(18)14(2)3)5-6-11(12)16(19)20/h5-7,9,17H,8H2,1-4H3
InChIKeyFTJTXHWRNCSCIV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.11
Rot. Bonds5

About 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide

3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82989102) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
PubChem CID82989102
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
SMILESCC(O)CN(C)c1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(17)8-15(4)12-7-10(13(18)14(2)3)5-6-11(12)16(19)20/h5-7,9,17H,8H2,1-4H3
InChIKeyFTJTXHWRNCSCIV-UHFFFAOYSA-N
XLogP1.11
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.11
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

3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
4-amino-N,N-dimethyl-3-[methyl(2-methylpropyl)amino]benzamide
CID 63360739

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide (CID 82989102) is 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide is CC(O)CN(C)c1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is FTJTXHWRNCSCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(17)8-15(4)12-7-10(13(18)14(2)3)5-6-11(12)16(19)20/h5-7,9,17H,8H2,1-4H3.
What are the key properties of 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide?
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82989102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).