1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol

C12H18N2O5 — CID 83008395

IUPAC1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
SMILESCOc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O5/c1-12(2,15)7-13-8-5-10(18-3)11(19-4)6-9(8)14(16)17/h5-6,13,15H,7H2,1-4H3
InChIKeyQQDQBXWPSPCEQT-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.79
Rot. Bonds6

About 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol

1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol (PubChem CID 83008395) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
PubChem CID83008395
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
SMILESCOc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O5/c1-12(2,15)7-13-8-5-10(18-3)11(19-4)6-9(8)14(16)17/h5-6,13,15H,7H2,1-4H3
InChIKeyQQDQBXWPSPCEQT-UHFFFAOYSA-N
XLogP1.79
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
CID 114942777
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol (CID 83008395) is 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol is COc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is QQDQBXWPSPCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-12(2,15)7-13-8-5-10(18-3)11(19-4)6-9(8)14(16)17/h5-6,13,15H,7H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol?
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 270.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 83008395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).