2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol

C16H19NO2 — CID 107711796

IUPAC2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
SMILESCc1cccc(N(C)C(C)c2c(O)cccc2O)c1
InChIInChI=1S/C16H19NO2/c1-11-6-4-7-13(10-11)17(3)12(2)16-14(18)8-5-9-15(16)19/h4-10,12,18-19H,1-3H3
InChIKeyJIEGXNZMXWGECQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.60
Rot. Bonds3

About 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol

2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol (PubChem CID 107711796) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
PubChem CID107711796
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
SMILESCc1cccc(N(C)C(C)c2c(O)cccc2O)c1
InChIInChI=1S/C16H19NO2/c1-11-6-4-7-13(10-11)17(3)12(2)16-14(18)8-5-9-15(16)19/h4-10,12,18-19H,1-3H3
InChIKeyJIEGXNZMXWGECQ-UHFFFAOYSA-N
XLogP3.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.60
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

2-[1-(N,3-dimethylanilino)ethyl]-4-methylphenol
CID 82978827
5-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
CID 107707977
2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol
CID 107711813
2-[1-(4-fluoro-N-methylanilino)ethyl]benzene-1,3-diol
CID 107711798
3-(N,3-dimethylanilino)butanoic acid
CID 82112997
2-[1-(N-ethyl-3-methylanilino)ethyl]phenol
CID 82981948
CID 138691650
CID 138691650
2-[1-(N-ethyl-3-methylanilino)ethyl]-4-methylphenol
CID 82982263
2-[1-(3-fluoro-N-methylanilino)ethyl]phenol
CID 82978399
CID 70331685
CID 70331685
CID 145278615
CID 145278615
2-[1-(3-methoxy-N-methylanilino)ethyl]phenol
CID 82982610

Frequently Asked Questions

What is the IUPAC name of 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol (CID 107711796) is 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol is Cc1cccc(N(C)C(C)c2c(O)cccc2O)c1.
What is the InChIKey of 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol?
The InChIKey is JIEGXNZMXWGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-6-4-7-13(10-11)17(3)12(2)16-14(18)8-5-9-15(16)19/h4-10,12,18-19H,1-3H3.
What are the key properties of 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol?
2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol has a molecular weight of 257.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).