[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol

C13H18N2O4 — CID 134248317

IUPAC[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCC1CCOCC1
InChIInChI=1S/C13H18N2O4/c16-9-11-1-2-13(15(17)18)12(7-11)14-8-10-3-5-19-6-4-10/h1-2,7,10,14,16H,3-6,8-9H2
InChIKeyJOSXPHHYRAEJSN-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.93
Rot. Bonds5

About [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol

[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol (PubChem CID 134248317) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol.

Molecular Properties

Compound Name[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
PubChem CID134248317
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCC1CCOCC1
InChIInChI=1S/C13H18N2O4/c16-9-11-1-2-13(15(17)18)12(7-11)14-8-10-3-5-19-6-4-10/h1-2,7,10,14,16H,3-6,8-9H2
InChIKeyJOSXPHHYRAEJSN-UHFFFAOYSA-N
XLogP1.93
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
[3-[(4-cyclopropylmorpholin-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437647
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol?
The IUPAC name of [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol (CID 134248317) is [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol.
What is the SMILES notation for [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol?
The canonical SMILES for [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1NCC1CCOCC1.
What is the InChIKey of [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol?
The InChIKey is JOSXPHHYRAEJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-9-11-1-2-13(15(17)18)12(7-11)14-8-10-3-5-19-6-4-10/h1-2,7,10,14,16H,3-6,8-9H2.
What are the key properties of [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol?
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol is sourced from PubChem (CID 134248317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).