4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol

C14H20N2O4 — CID 114952117

IUPAC4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
SMILESCc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C14H20N2O4/c1-11-3-4-12(16(18)19)13(9-11)15(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyIWCXLMLVOYLMMB-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.88
Rot. Bonds4

About 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol

4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol (PubChem CID 114952117) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
PubChem CID114952117
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
SMILESCc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C14H20N2O4/c1-11-3-4-12(16(18)19)13(9-11)15(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyIWCXLMLVOYLMMB-UHFFFAOYSA-N
XLogP1.88
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
CID 114952266
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269574
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
CID 106297438
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
CID 114949944
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833

Frequently Asked Questions

What is the IUPAC name of 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol?
The IUPAC name of 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol (CID 114952117) is 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol is Cc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCOCC2)c1.
What is the InChIKey of 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol?
The InChIKey is IWCXLMLVOYLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11-3-4-12(16(18)19)13(9-11)15(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3.
What are the key properties of 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol?
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol has a molecular weight of 280.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol is sourced from PubChem (CID 114952117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).