3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine

C19H25NO2 — CID 122574263

IUPAC3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C19H25NO2/c1-15-6-4-7-16(2)19(15)22-13-5-12-20-14-17-8-10-18(21-3)11-9-17/h4,6-11,20H,5,12-14H2,1-3H3
InChIKeyAJIHXMJXEHCBJO-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.87
Rot. Bonds8

About 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine

3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 122574263) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine
PubChem CID122574263
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C19H25NO2/c1-15-6-4-7-16(2)19(15)22-13-5-12-20-14-17-8-10-18(21-3)11-9-17/h4,6-11,20H,5,12-14H2,1-3H3
InChIKeyAJIHXMJXEHCBJO-UHFFFAOYSA-N
XLogP3.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine (CID 122574263) is 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine is COc1ccc(CNCCCOc2c(C)cccc2C)cc1.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is AJIHXMJXEHCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-15-6-4-7-16(2)19(15)22-13-5-12-20-14-17-8-10-18(21-3)11-9-17/h4,6-11,20H,5,12-14H2,1-3H3.
What are the key properties of 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine?
3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 122574263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).