2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol

C17H21NO2 — CID 104582327

IUPAC2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCc2cccc(CO)c2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12-6-7-16(17(20)8-12)13(2)18-10-14-4-3-5-15(9-14)11-19/h3-9,13,18-20H,10-11H2,1-2H3
InChIKeyVGPCEPMACFPDDO-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol

2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol (PubChem CID 104582327) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol
PubChem CID104582327
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCc2cccc(CO)c2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12-6-7-16(17(20)8-12)13(2)18-10-14-4-3-5-15(9-14)11-19/h3-9,13,18-20H,10-11H2,1-2H3
InChIKeyVGPCEPMACFPDDO-UHFFFAOYSA-N
XLogP3.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042
[3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]methanol
CID 113261251
2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol
CID 60873911
[3-[[1-(furan-2-yl)ethylamino]methyl]phenyl]methanol
CID 103781809
5-methyl-2-[1-[(3-methyl-2-pyridinyl)methylamino]ethyl]phenol
CID 55204616
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
CID 60895616
[3-[[1-(4-ethylphenyl)ethylamino]methyl]phenyl]methanol
CID 103781733
2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618
[4-[[1-(2-methoxy-4-methylphenyl)ethylamino]methyl]phenyl]methanol
CID 107230187
2-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]-4-methylbenzamide
CID 63311354

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol (CID 104582327) is 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol is Cc1ccc(C(C)NCc2cccc(CO)c2)c(O)c1.
What is the InChIKey of 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol?
The InChIKey is VGPCEPMACFPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-6-7-16(17(20)8-12)13(2)18-10-14-4-3-5-15(9-14)11-19/h3-9,13,18-20H,10-11H2,1-2H3.
What are the key properties of 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol?
2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol has a molecular weight of 271.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol is sourced from PubChem (CID 104582327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).