N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline

C17H20N2O3 — CID 21137771

IUPACN,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(N(C)C)c2)cc(C)c1C
InChIInChI=1S/C17H20N2O3/c1-11-8-15(9-12(2)13(11)3)22-14-6-7-16(19(20)21)17(10-14)18(4)5/h6-10H,1-5H3
InChIKeyOITJHKSDRIZZBT-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.38
Rot. Bonds4

About N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline

N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline (PubChem CID 21137771) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
PubChem CID21137771
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(N(C)C)c2)cc(C)c1C
InChIInChI=1S/C17H20N2O3/c1-11-8-15(9-12(2)13(11)3)22-14-6-7-16(19(20)21)17(10-14)18(4)5/h6-10H,1-5H3
InChIKeyOITJHKSDRIZZBT-UHFFFAOYSA-N
XLogP4.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
CID 89417667
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
5-(3-methyl-4-nitrophenoxy)pyridin-3-amine
CID 104536614
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
CID 57107290
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline?
The IUPAC name of N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline (CID 21137771) is N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline.
What is the SMILES notation for N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline?
The canonical SMILES for N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline is Cc1cc(Oc2ccc([N+](=O)[O-])c(N(C)C)c2)cc(C)c1C.
What is the InChIKey of N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline?
The InChIKey is OITJHKSDRIZZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-15(9-12(2)13(11)3)22-14-6-7-16(19(20)21)17(10-14)18(4)5/h6-10H,1-5H3.
What are the key properties of N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline?
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline has a molecular weight of 300.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline is sourced from PubChem (CID 21137771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).