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

C13H20N2O5 — CID 107302435

IUPAC5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
SMILESCOc1cc(NCCCCCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H20N2O5/c1-19-12-8-10(14-6-4-3-5-7-16)11(15(17)18)9-13(12)20-2/h8-9,14,16H,3-7H2,1-2H3
InChIKeyFINVCXWSRMQQEJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.19
Rot. Bonds9

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

5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol (PubChem CID 107302435) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
PubChem CID107302435
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
SMILESCOc1cc(NCCCCCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H20N2O5/c1-19-12-8-10(14-6-4-3-5-7-16)11(15(17)18)9-13(12)20-2/h8-9,14,16H,3-7H2,1-2H3
InChIKeyFINVCXWSRMQQEJ-UHFFFAOYSA-N
XLogP2.19
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.19
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': 'Aliphatic_long_chain', '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

6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
CID 176824039
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol?
The IUPAC name of 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol (CID 107302435) is 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol.
What is the SMILES notation for 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol?
The canonical SMILES for 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol is COc1cc(NCCCCCO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol?
The InChIKey is FINVCXWSRMQQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-19-12-8-10(14-6-4-3-5-7-16)11(15(17)18)9-13(12)20-2/h8-9,14,16H,3-7H2,1-2H3.
What are the key properties of 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol?
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol has a molecular weight of 284.31 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol is sourced from PubChem (CID 107302435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).