1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol

C12H18N2O4 — CID 171859087

IUPAC1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-7-4-8(2)11(9(5-7)14(17)18)12(16)10(15)6-13-3/h4-5,10,12-13,15-16H,6H2,1-3H3
InChIKeyNODHECYEXGWCJA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.83
Rot. Bonds5

About 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol

1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859087) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859087
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-7-4-8(2)11(9(5-7)14(17)18)12(16)10(15)6-13-3/h4-5,10,12-13,15-16H,6H2,1-3H3
InChIKeyNODHECYEXGWCJA-UHFFFAOYSA-N
XLogP0.83
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
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

1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171875246
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
N,2,4-trimethyl-6-nitroaniline
CID 10583519
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol (CID 171859087) is 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is NODHECYEXGWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-4-8(2)11(9(5-7)14(17)18)12(16)10(15)6-13-3/h4-5,10,12-13,15-16H,6H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol?
1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 254.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).