2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol

C17H21NO2 — CID 81371547

IUPAC2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
SMILESCOc1ccc([C@@H](C)NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-12-4-9-17(19)15(10-12)11-18-13(2)14-5-7-16(20-3)8-6-14/h4-10,13,18-19H,11H2,1-3H3/t13-/m1/s1
InChIKeyNLRNWEPITSOWEI-CYBMUJFWSA-N
MW271.36 g/mol
LogP3.56
Rot. Bonds5

About 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol

2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol (PubChem CID 81371547) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
PubChem CID81371547
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
SMILESCOc1ccc([C@@H](C)NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-12-4-9-17(19)15(10-12)11-18-13(2)14-5-7-16(20-3)8-6-14/h4-10,13,18-19H,11H2,1-3H3/t13-/m1/s1
InChIKeyNLRNWEPITSOWEI-CYBMUJFWSA-N
XLogP3.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.56
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-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[1-(4-ethylphenyl)ethylamino]methyl]-4-methylphenol
CID 63327164
2-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324555
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81370718
2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
2-[[[2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 111467841
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242816
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol (CID 81371547) is 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol is COc1ccc([C@@H](C)NCc2cc(C)ccc2O)cc1.
What is the InChIKey of 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol?
The InChIKey is NLRNWEPITSOWEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-4-9-17(19)15(10-12)11-18-13(2)14-5-7-16(20-3)8-6-14/h4-10,13,18-19H,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol?
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol has a molecular weight of 271.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 81371547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).