[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol

C13H19N3O4 — CID 106301126

IUPAC[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
SMILESCNc1cccc(NC2(CO)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-10-3-2-4-11(12(10)16(18)19)15-13(9-17)5-7-20-8-6-13/h2-4,14-15,17H,5-9H2,1H3
InChIKeyHMXZEOYHUYMSBQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.59
Rot. Bonds5

About [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol

[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol (PubChem CID 106301126) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
PubChem CID106301126
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
SMILESCNc1cccc(NC2(CO)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-10-3-2-4-11(12(10)16(18)19)15-13(9-17)5-7-20-8-6-13/h2-4,14-15,17H,5-9H2,1H3
InChIKeyHMXZEOYHUYMSBQ-UHFFFAOYSA-N
XLogP1.59
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.59
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'}

Analyze [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3-(methylamino)-2-nitroanilino]cyclopentyl]methanol
CID 80832784
[1-(3-amino-2-nitroanilino)cyclopentyl]methanol
CID 80833202
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
[4-(4-iodo-2-nitroanilino)oxan-4-yl]methanol
CID 106299967
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 106296800
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
CID 106299616
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 114170521

Frequently Asked Questions

What is the IUPAC name of [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol?
The IUPAC name of [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol (CID 106301126) is [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol?
The canonical SMILES for [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol is CNc1cccc(NC2(CO)CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol?
The InChIKey is HMXZEOYHUYMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-10-3-2-4-11(12(10)16(18)19)15-13(9-17)5-7-20-8-6-13/h2-4,14-15,17H,5-9H2,1H3.
What are the key properties of [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol?
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol has a molecular weight of 281.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol is sourced from PubChem (CID 106301126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).