3-methylaniline;1-methyl-3-phenoxybenzene

C20H21NO — CID 144834027

IUPAC3-methylaniline;1-methyl-3-phenoxybenzene
SMILESCc1cccc(N)c1.Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H12O.C7H9N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;1-6-3-2-4-7(8)5-6/h2-10H,1H3;2-5H,8H2,1H3
InChIKeyYYXITOLWGBNGPQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.36
Rot. Bonds2

About 3-methylaniline;1-methyl-3-phenoxybenzene

3-methylaniline;1-methyl-3-phenoxybenzene (PubChem CID 144834027) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-methylaniline;1-methyl-3-phenoxybenzene.

Molecular Properties

Compound Name3-methylaniline;1-methyl-3-phenoxybenzene
PubChem CID144834027
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-methylaniline;1-methyl-3-phenoxybenzene
SMILESCc1cccc(N)c1.Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H12O.C7H9N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;1-6-3-2-4-7(8)5-6/h2-10H,1H3;2-5H,8H2,1H3
InChIKeyYYXITOLWGBNGPQ-UHFFFAOYSA-N
XLogP5.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
3-(3-phenoxyphenoxy)aniline
CID 68727404
aniline;3-methylaniline
CID 70490422
4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
CID 70184053
3-methylaniline
CID 7934
4-(3-methylphenoxy)benzene-1,2-diamine
CID 10488820
3-methylaniline chloride
CID 23334103
3-[3-(3-amino-5-methylphenoxy)phenoxy]-5-methylaniline
CID 19762800
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
1-methyl-3-[3-(3-phenoxyphenyl)phenyl]benzene
CID 134391841

Frequently Asked Questions

What is the IUPAC name of 3-methylaniline;1-methyl-3-phenoxybenzene?
The IUPAC name of 3-methylaniline;1-methyl-3-phenoxybenzene (CID 144834027) is 3-methylaniline;1-methyl-3-phenoxybenzene.
What is the SMILES notation for 3-methylaniline;1-methyl-3-phenoxybenzene?
The canonical SMILES for 3-methylaniline;1-methyl-3-phenoxybenzene is Cc1cccc(N)c1.Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-methylaniline;1-methyl-3-phenoxybenzene?
The InChIKey is YYXITOLWGBNGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C7H9N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;1-6-3-2-4-7(8)5-6/h2-10H,1H3;2-5H,8H2,1H3.
What are the key properties of 3-methylaniline;1-methyl-3-phenoxybenzene?
3-methylaniline;1-methyl-3-phenoxybenzene has a molecular weight of 291.39 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylaniline;1-methyl-3-phenoxybenzene is sourced from PubChem (CID 144834027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).