3-methyl-2-nitro-N-(2-phenoxyethyl)aniline

C15H16N2O3 — CID 102604997

IUPAC3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
SMILESCc1cccc(NCCOc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-12-6-5-9-14(15(12)17(18)19)16-10-11-20-13-7-3-2-4-8-13/h2-9,16H,10-11H2,1H3
InChIKeyJCDLBRJZKIPXLY-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.39
Rot. Bonds6

About 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline

3-methyl-2-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 102604997) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
PubChem CID102604997
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
SMILESCc1cccc(NCCOc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-12-6-5-9-14(15(12)17(18)19)16-10-11-20-13-7-3-2-4-8-13/h2-9,16H,10-11H2,1H3
InChIKeyJCDLBRJZKIPXLY-UHFFFAOYSA-N
XLogP3.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.39
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

N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine
CID 172732835
2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
5-methyl-4-nitro-N-(3-phenoxypropyl)pyridin-2-amine
CID 83266871
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline (CID 102604997) is 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline is Cc1cccc(NCCOc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is JCDLBRJZKIPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-12-6-5-9-14(15(12)17(18)19)16-10-11-20-13-7-3-2-4-8-13/h2-9,16H,10-11H2,1H3.
What are the key properties of 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline?
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 272.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 102604997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).