4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline

C16H18N2O3 — CID 62188360

IUPAC4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(OCc2cc([N+](=O)[O-])ccc2N)c(C)c1
InChIInChI=1S/C16H18N2O3/c1-10-6-11(2)16(12(3)7-10)21-9-13-8-14(18(19)20)4-5-15(13)17/h4-8H,9,17H2,1-3H3
InChIKeyRXCBTJCIKMXTDF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.68
Rot. Bonds4

About 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline

4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline (PubChem CID 62188360) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
PubChem CID62188360
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(OCc2cc([N+](=O)[O-])ccc2N)c(C)c1
InChIInChI=1S/C16H18N2O3/c1-10-6-11(2)16(12(3)7-10)21-9-13-8-14(18(19)20)4-5-15(13)17/h4-8H,9,17H2,1-3H3
InChIKeyRXCBTJCIKMXTDF-UHFFFAOYSA-N
XLogP3.68
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
CID 83136857
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
4-nitro-2-propylaniline
CID 21492038
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline?
The IUPAC name of 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline (CID 62188360) is 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline is Cc1cc(C)c(OCc2cc([N+](=O)[O-])ccc2N)c(C)c1.
What is the InChIKey of 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline?
The InChIKey is RXCBTJCIKMXTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-11(2)16(12(3)7-10)21-9-13-8-14(18(19)20)4-5-15(13)17/h4-8H,9,17H2,1-3H3.
What are the key properties of 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline?
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline has a molecular weight of 286.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline is sourced from PubChem (CID 62188360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).