3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride

C11H18ClN3O4 — CID 5463774

IUPAC3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride
SMILESCNc1ccc(N(C)CC(O)CO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4.ClH/c1-12-10-4-3-8(5-11(10)14(17)18)13(2)6-9(16)7-15;/h3-5,9,12,15-16H,6-7H2,1-2H3;1H
InChIKeyXSUKBLJKLXZDPN-UHFFFAOYSA-N
MW291.74 g/mol
LogP0.85
Rot. Bonds6

About 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride

3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride (PubChem CID 5463774) has the molecular formula C11H18ClN3O4 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride
PubChem CID5463774
Molecular FormulaC11H18ClN3O4
Molecular Weight291.74 g/mol
Exact Mass291.10
IUPAC Name3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride
SMILESCNc1ccc(N(C)CC(O)CO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4.ClH/c1-12-10-4-3-8(5-11(10)14(17)18)13(2)6-9(16)7-15;/h3-5,9,12,15-16H,6-7H2,1-2H3;1H
InChIKeyXSUKBLJKLXZDPN-UHFFFAOYSA-N
XLogP0.85
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 50.85
H-Bond Donors ≤ 53
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

HC Blue 1
CID 17734
HC Blue 2
CID 36383
HC Red 3
CID 3465817
HC Yellow No. 2
CID 78637
HC Yellow 5
CID 3648504
HC Red 7
CID 5484089
N-ethyl-2,4-dinitroaniline
CID 77454
2-((2-Amino-4-nitrophenyl)amino)-2-(hydroxymethyl)-1,3-propanediol
CID 5484182
N-Butyl-2,4-dinitroaniline
CID 260939
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740
(2,4-Dinitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2853539
N2-(2,4-Dinitrophenyl)-N1,N1-diethyl-1,2-ethanediamine
CID 41793

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride?
The IUPAC name of 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride (CID 5463774) is 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride?
The canonical SMILES for 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride is CNc1ccc(N(C)CC(O)CO)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride?
The InChIKey is XSUKBLJKLXZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4.ClH/c1-12-10-4-3-8(5-11(10)14(17)18)13(2)6-9(16)7-15;/h3-5,9,12,15-16H,6-7H2,1-2H3;1H.
What are the key properties of 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride?
3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride has a molecular weight of 291.74 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 5463774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).