4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline

C18H20N2O4 — CID 133433897

IUPAC4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OCC3CCOCC3)cc2)cc1
InChIInChI=1S/C18H20N2O4/c21-20(22)17-5-1-15(2-6-17)19-16-3-7-18(8-4-16)24-13-14-9-11-23-12-10-14/h1-8,14,19H,9-13H2
InChIKeyYNIXRSZBUPSYIC-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.14
Rot. Bonds6

About 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline

4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline (PubChem CID 133433897) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
PubChem CID133433897
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OCC3CCOCC3)cc2)cc1
InChIInChI=1S/C18H20N2O4/c21-20(22)17-5-1-15(2-6-17)19-16-3-7-18(8-4-16)24-13-14-9-11-23-12-10-14/h1-8,14,19H,9-13H2
InChIKeyYNIXRSZBUPSYIC-UHFFFAOYSA-N
XLogP4.14
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.14
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

4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
CID 133339951
cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
CID 8543319
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
4-(4-nitrophenoxy)oxane
CID 118705229
N-[4-(oxan-4-ylmethoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119329303
2-(methylamino)-N-[4-(oxan-4-ylmethoxy)phenyl]acetamide
CID 119793689
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
CID 177362906
1-(2-cyclopropylethyl)-3-[4-(oxan-4-ylmethoxy)phenyl]urea
CID 71992090
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
2-amino-2-(oxan-4-yl)-N-[4-(oxan-4-ylmethoxy)phenyl]acetamide;hydrochloride
CID 120794059

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline?
The IUPAC name of 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline (CID 133433897) is 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline.
What is the SMILES notation for 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline?
The canonical SMILES for 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline is O=[N+]([O-])c1ccc(Nc2ccc(OCC3CCOCC3)cc2)cc1.
What is the InChIKey of 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline?
The InChIKey is YNIXRSZBUPSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-20(22)17-5-1-15(2-6-17)19-16-3-7-18(8-4-16)24-13-14-9-11-23-12-10-14/h1-8,14,19H,9-13H2.
What are the key properties of 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline?
4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline has a molecular weight of 328.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline is sourced from PubChem (CID 133433897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).