3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline

C18H23NO — CID 29012995

IUPAC3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)(C)C)c(OCc2cccc(N)c2)c1
InChIInChI=1S/C18H23NO/c1-13-8-9-16(18(2,3)4)17(10-13)20-12-14-6-5-7-15(19)11-14/h5-11H,12,19H2,1-4H3
InChIKeyISYGSVFUZFLLPS-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.45
Rot. Bonds3

About 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline

3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline (PubChem CID 29012995) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
PubChem CID29012995
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)(C)C)c(OCc2cccc(N)c2)c1
InChIInChI=1S/C18H23NO/c1-13-8-9-16(18(2,3)4)17(10-13)20-12-14-6-5-7-15(19)11-14/h5-11H,12,19H2,1-4H3
InChIKeyISYGSVFUZFLLPS-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline
CID 115980181
5-[(2-tert-butyl-5-methylphenoxy)methyl]pyridin-2-amine
CID 62193136
3-(2-tert-butyl-5-methylphenoxy)aniline
CID 80752414
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]methanamine
CID 22688671
4-methoxy-3-[(3-methylphenyl)methoxy]aniline
CID 16792794
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
3-[(2-iodophenoxy)methyl]aniline
CID 43479605
1-tert-butyl-2-[(3-chlorophenyl)methoxy]benzene
CID 64765327
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline?
The IUPAC name of 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline (CID 29012995) is 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline.
What is the SMILES notation for 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline?
The canonical SMILES for 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline is Cc1ccc(C(C)(C)C)c(OCc2cccc(N)c2)c1.
What is the InChIKey of 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline?
The InChIKey is ISYGSVFUZFLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-13-8-9-16(18(2,3)4)17(10-13)20-12-14-6-5-7-15(19)11-14/h5-11H,12,19H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline?
3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline has a molecular weight of 269.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline is sourced from PubChem (CID 29012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).