N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline

C16H18N2O3 — CID 80874041

IUPACN-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
SMILESCNc1cc(Oc2ccccc2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11(2)15-6-4-5-7-16(15)21-14-9-12(17-3)8-13(10-14)18(19)20/h4-11,17H,1-3H3
InChIKeyHGXWZFBUASSIIW-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.55
Rot. Bonds5

About N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline

N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline (PubChem CID 80874041) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline.

Molecular Properties

Compound NameN-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
PubChem CID80874041
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
SMILESCNc1cc(Oc2ccccc2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11(2)15-6-4-5-7-16(15)21-14-9-12(17-3)8-13(10-14)18(19)20/h4-11,17H,1-3H3
InChIKeyHGXWZFBUASSIIW-UHFFFAOYSA-N
XLogP4.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691
3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
CID 80877999
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432
[3-[3-(methylamino)-5-nitrophenoxy]phenyl]methanol
CID 80872239
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-5-nitroaniline
CID 80877603
N-[3-(2-methylphenoxy)-5-nitrophenyl]formamide
CID 168652947
3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80736535
N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline?
The IUPAC name of N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline (CID 80874041) is N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline.
What is the SMILES notation for N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline?
The canonical SMILES for N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline is CNc1cc(Oc2ccccc2C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline?
The InChIKey is HGXWZFBUASSIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)15-6-4-5-7-16(15)21-14-9-12(17-3)8-13(10-14)18(19)20/h4-11,17H,1-3H3.
What are the key properties of N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline?
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline has a molecular weight of 286.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline is sourced from PubChem (CID 80874041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).