4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline

C15H22N2O4 — CID 83006126

IUPAC4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-11(2)21-15-9-12(6-7-14(15)17(18)19)16-10-13-5-3-4-8-20-13/h6-7,9,11,13,16H,3-5,8,10H2,1-2H3
InChIKeyRJBYNAYQMPJIRP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.36
Rot. Bonds6

About 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline

4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline (PubChem CID 83006126) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
PubChem CID83006126
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-11(2)21-15-9-12(6-7-14(15)17(18)19)16-10-13-5-3-4-8-20-13/h6-7,9,11,13,16H,3-5,8,10H2,1-2H3
InChIKeyRJBYNAYQMPJIRP-UHFFFAOYSA-N
XLogP3.36
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.36
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

N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
CID 83006108
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
CID 83003088
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline?
The IUPAC name of 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline (CID 83006126) is 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline.
What is the SMILES notation for 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline?
The canonical SMILES for 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline is CC(C)Oc1cc(NCC2CCCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline?
The InChIKey is RJBYNAYQMPJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)21-15-9-12(6-7-14(15)17(18)19)16-10-13-5-3-4-8-20-13/h6-7,9,11,13,16H,3-5,8,10H2,1-2H3.
What are the key properties of 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline?
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline has a molecular weight of 294.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline is sourced from PubChem (CID 83006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).