2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol

C11H17N3O3 — CID 80840452

IUPAC2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
SMILESCNc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,15)7-13-9-4-8(12-3)5-10(6-9)14(16)17/h4-6,12-13,15H,7H2,1-3H3
InChIKeyRSRSOWRKUBJBOO-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.82
Rot. Bonds5

About 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol

2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol (PubChem CID 80840452) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
PubChem CID80840452
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
SMILESCNc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,15)7-13-9-4-8(12-3)5-10(6-9)14(16)17/h4-6,12-13,15H,7H2,1-3H3
InChIKeyRSRSOWRKUBJBOO-UHFFFAOYSA-N
XLogP1.82
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.82
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

2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
CID 103466749
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol (CID 80840452) is 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol is CNc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol?
The InChIKey is RSRSOWRKUBJBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,15)7-13-9-4-8(12-3)5-10(6-9)14(16)17/h4-6,12-13,15H,7H2,1-3H3.
What are the key properties of 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol?
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol is sourced from PubChem (CID 80840452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).