[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine

C21H29NO3 — CID 20991673

IUPAC[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
SMILESCOc1cc(CN)ccc1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C21H29NO3/c1-15-7-6-8-17(21(2,3)4)20(15)25-12-11-24-18-10-9-16(14-22)13-19(18)23-5/h6-10,13H,11-12,14,22H2,1-5H3
InChIKeyHPDHOBOCRYFYIB-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.22
Rot. Bonds7

About [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine

[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine (PubChem CID 20991673) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
PubChem CID20991673
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
SMILESCOc1cc(CN)ccc1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C21H29NO3/c1-15-7-6-8-17(21(2,3)4)20(15)25-12-11-24-18-10-9-16(14-22)13-19(18)23-5/h6-10,13H,11-12,14,22H2,1-5H3
InChIKeyHPDHOBOCRYFYIB-UHFFFAOYSA-N
XLogP4.22
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine 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-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methanamine
CID 22681699
[4-methoxy-3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20987904
[4-methoxy-3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20992369
[3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine;hydrochloride
CID 43810786
[4-[2-(2-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methanamine
CID 22687256
(4-tert-butyl-3-methoxyphenyl)methanamine
CID 82669944
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20984235
[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112587988
[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 22683713
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
[4-(3-fluoropropoxy)-3-methoxyphenyl]methanamine
CID 81106628
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine?
The IUPAC name of [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine (CID 20991673) is [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine.
What is the SMILES notation for [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine?
The canonical SMILES for [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine is COc1cc(CN)ccc1OCCOc1c(C)cccc1C(C)(C)C.
What is the InChIKey of [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine?
The InChIKey is HPDHOBOCRYFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15-7-6-8-17(21(2,3)4)20(15)25-12-11-24-18-10-9-16(14-22)13-19(18)23-5/h6-10,13H,11-12,14,22H2,1-5H3.
What are the key properties of [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine?
[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine has a molecular weight of 343.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine is sourced from PubChem (CID 20991673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).