[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine

C15H16N2O3 — CID 62125464

IUPAC[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(CN)ccc1Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-4-3-5-14(15(10)17(18)19)20-13-7-6-12(9-16)8-11(13)2/h3-8H,9,16H2,1-2H3
InChIKeyPKNGLYMYIMHYPG-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.46
Rot. Bonds4

About [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine

[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine (PubChem CID 62125464) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
PubChem CID62125464
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(CN)ccc1Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-4-3-5-14(15(10)17(18)19)20-13-7-6-12(9-16)8-11(13)2/h3-8H,9,16H2,1-2H3
InChIKeyPKNGLYMYIMHYPG-UHFFFAOYSA-N
XLogP3.46
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.46
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-1-[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125465
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407168
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124218
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937884

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine (CID 62125464) is [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine is Cc1cc(CN)ccc1Oc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is PKNGLYMYIMHYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-4-3-5-14(15(10)17(18)19)20-13-7-6-12(9-16)8-11(13)2/h3-8H,9,16H2,1-2H3.
What are the key properties of [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 272.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 62125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).