2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline

C17H20N2O3 — CID 82096153

IUPAC2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
SMILESCc1cccc(OCCCNc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H20N2O3/c1-13-5-3-6-16(11-13)22-10-4-9-18-17-12-15(19(20)21)8-7-14(17)2/h3,5-8,11-12,18H,4,9-10H2,1-2H3
InChIKeyFWEDTNCBPMLFFA-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.09
Rot. Bonds7

About 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline

2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline (PubChem CID 82096153) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
PubChem CID82096153
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
SMILESCc1cccc(OCCCNc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H20N2O3/c1-13-5-3-6-16(11-13)22-10-4-9-18-17-12-15(19(20)21)8-7-14(17)2/h3,5-8,11-12,18H,4,9-10H2,1-2H3
InChIKeyFWEDTNCBPMLFFA-UHFFFAOYSA-N
XLogP4.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
4-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitropyridin-2-amine
CID 79165242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline (CID 82096153) is 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline is Cc1cccc(OCCCNc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline?
The InChIKey is FWEDTNCBPMLFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13-5-3-6-16(11-13)22-10-4-9-18-17-12-15(19(20)21)8-7-14(17)2/h3,5-8,11-12,18H,4,9-10H2,1-2H3.
What are the key properties of 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline?
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline has a molecular weight of 300.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline is sourced from PubChem (CID 82096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).