2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol

C10H15N3O4 — CID 80842073

IUPAC2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
SMILESCNc1cccc(NC(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-11-8-3-2-4-9(10(8)13(16)17)12-7(5-14)6-15/h2-4,7,11-12,14-15H,5-6H2,1H3
InChIKeySHHAPHGHCQQHSA-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.40
Rot. Bonds6

About 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol

2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol (PubChem CID 80842073) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
PubChem CID80842073
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
SMILESCNc1cccc(NC(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-11-8-3-2-4-9(10(8)13(16)17)12-7(5-14)6-15/h2-4,7,11-12,14-15H,5-6H2,1H3
InChIKeySHHAPHGHCQQHSA-UHFFFAOYSA-N
XLogP0.40
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
CID 80800878
2-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862
N-ethyl-N-methyl-2-[3-(methylamino)-2-nitroanilino]propanamide
CID 103113883
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N-methyl-2,3-dinitroaniline
CID 12620251
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol?
The IUPAC name of 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol (CID 80842073) is 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol.
What is the SMILES notation for 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol?
The canonical SMILES for 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol is CNc1cccc(NC(CO)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol?
The InChIKey is SHHAPHGHCQQHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-11-8-3-2-4-9(10(8)13(16)17)12-7(5-14)6-15/h2-4,7,11-12,14-15H,5-6H2,1H3.
What are the key properties of 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol?
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol has a molecular weight of 241.25 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol is sourced from PubChem (CID 80842073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).