2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol

C17H21NO2 — CID 63324515

IUPAC2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
SMILESCCOc1cccc(CNCc2cc(C)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-3-20-16-6-4-5-14(10-16)11-18-12-15-9-13(2)7-8-17(15)19/h4-10,18-19H,3,11-12H2,1-2H3
InChIKeyGEMFSEZTCMCDQQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.39
Rot. Bonds6

About 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol (PubChem CID 63324515) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
PubChem CID63324515
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
SMILESCCOc1cccc(CNCc2cc(C)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-3-20-16-6-4-5-14(10-16)11-18-12-15-9-13(2)7-8-17(15)19/h4-10,18-19H,3,11-12H2,1-2H3
InChIKeyGEMFSEZTCMCDQQ-UHFFFAOYSA-N
XLogP3.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 60873721
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol
CID 60873911
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473
N-[(4-bromo-3-methylphenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 66474852
N-[[3-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 63942314
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol (CID 63324515) is 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol is CCOc1cccc(CNCc2cc(C)ccc2O)c1.
What is the InChIKey of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol?
The InChIKey is GEMFSEZTCMCDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-20-16-6-4-5-14(10-16)11-18-12-15-9-13(2)7-8-17(15)19/h4-10,18-19H,3,11-12H2,1-2H3.
What are the key properties of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol?
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol has a molecular weight of 271.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 63324515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).