4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol

C15H16ClNO2 — CID 43189464

IUPAC4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(Cl)cc1NC(C)c1ccc(O)cc1O
InChIInChI=1S/C15H16ClNO2/c1-9-3-4-11(16)7-14(9)17-10(2)13-6-5-12(18)8-15(13)19/h3-8,10,17-19H,1-2H3
InChIKeyYSFXEOFNHBWCSS-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.23
Rot. Bonds3

About 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol

4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 43189464) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
PubChem CID43189464
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(Cl)cc1NC(C)c1ccc(O)cc1O
InChIInChI=1S/C15H16ClNO2/c1-9-3-4-11(16)7-14(9)17-10(2)13-6-5-12(18)8-15(13)19/h3-8,10,17-19H,1-2H3
InChIKeyYSFXEOFNHBWCSS-UHFFFAOYSA-N
XLogP4.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.23
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

4-[1-(5-chloro-2-methylanilino)ethyl]-3-fluorophenol
CID 107714478
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
CID 81270634
4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
CID 104722788
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-[1-(2,4,6-trimethylanilino)ethyl]benzene-1,3-diol
CID 60924783
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
2-[1-(2,5-dimethylanilino)ethyl]-5-methoxyphenol
CID 43201643
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
5-chloro-2-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43102806
2-[1-(4-chloro-2-fluoroanilino)ethyl]phenol
CID 43716635
2-[1-(2,5-dimethylanilino)ethyl]phenol
CID 43196548

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol (CID 43189464) is 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol is Cc1ccc(Cl)cc1NC(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is YSFXEOFNHBWCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-9-3-4-11(16)7-14(9)17-10(2)13-6-5-12(18)8-15(13)19/h3-8,10,17-19H,1-2H3.
What are the key properties of 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol?
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol has a molecular weight of 277.75 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 43189464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).