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

C16H18N2O3 — CID 80865691

IUPACN-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
SMILESCNc1cc(Oc2cccc(C(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11(2)12-5-4-6-15(7-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3
InChIKeyOMHPPOGUWWPTQJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.55
Rot. Bonds5

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

N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline (PubChem CID 80865691) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline.

Molecular Properties

Compound NameN-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
PubChem CID80865691
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
SMILESCNc1cc(Oc2cccc(C(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11(2)12-5-4-6-15(7-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3
InChIKeyOMHPPOGUWWPTQJ-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
[3-[3-(methylamino)-5-nitrophenoxy]phenyl]methanol
CID 80872239
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
CID 80874041
[3-nitro-5-(3-nitrophenoxy)phenyl]hydrazine
CID 80912353
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-5-nitroaniline
CID 80877603
3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
CID 80877999
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline?
The IUPAC name of N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline (CID 80865691) is N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline.
What is the SMILES notation for N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline?
The canonical SMILES for N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline is CNc1cc(Oc2cccc(C(C)C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline?
The InChIKey is OMHPPOGUWWPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)12-5-4-6-15(7-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3.
What are the key properties of N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline?
N-methyl-3-nitro-5-(3-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-(3-propan-2-ylphenoxy)aniline is sourced from PubChem (CID 80865691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).