3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol

C11H16N2O4 — CID 171858418

IUPAC3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-7-4-3-5-8(10(7)13(16)17)11(15)9(14)6-12-2/h3-5,9,11-12,14-15H,6H2,1-2H3
InChIKeyBBNUCBCBTMTWFP-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.52
Rot. Bonds5

About 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol

3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol (PubChem CID 171858418) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
PubChem CID171858418
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-7-4-3-5-8(10(7)13(16)17)11(15)9(14)6-12-2/h3-5,9,11-12,14-15H,6H2,1-2H3
InChIKeyBBNUCBCBTMTWFP-UHFFFAOYSA-N
XLogP0.52
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.52
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-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
2,3-dihydroxy-3-(3-methyl-2-nitrophenyl)propanamide
CID 171868640
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol (CID 171858418) is 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol is CNCC(O)C(O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol?
The InChIKey is BBNUCBCBTMTWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-4-3-5-8(10(7)13(16)17)11(15)9(14)6-12-2/h3-5,9,11-12,14-15H,6H2,1-2H3.
What are the key properties of 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol?
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol has a molecular weight of 240.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171858418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).