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

C16H18ClNO3 — CID 107710317

IUPAC2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
SMILESCOc1cc(Cl)c(C)cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H18ClNO3/c1-9-7-12(15(21-3)8-11(9)17)18-10(2)16-13(19)5-4-6-14(16)20/h4-8,10,18-20H,1-3H3
InChIKeyAIRLHJGVEZGFKY-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.24
Rot. Bonds4

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

2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 107710317) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
PubChem CID107710317
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
SMILESCOc1cc(Cl)c(C)cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H18ClNO3/c1-9-7-12(15(21-3)8-11(9)17)18-10(2)16-13(19)5-4-6-14(16)20/h4-8,10,18-20H,1-3H3
InChIKeyAIRLHJGVEZGFKY-UHFFFAOYSA-N
XLogP4.24
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
CID 43103443
4-chloro-2-methoxy-5-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 43191802
2-[1-(4-chloro-2,5-dimethoxyanilino)ethyl]phenol
CID 43105239
N-(4-chloro-2-methoxy-5-methylphenyl)-2,6-dihydroxybenzamide
CID 107688924
4-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-methoxy-5-methylaniline
CID 60781299
2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 60639264
2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
CID 107711364
4-chloro-N-(1-cyclopropylethyl)-2-methoxy-5-methylaniline
CID 43191804
5-chloro-2-methoxy-4-methyl-N-propan-2-ylaniline
CID 82492751
4-chloro-2-methoxy-5-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 47155540
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-methoxyphenyl)propanamide
CID 42912800
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol (CID 107710317) is 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol is COc1cc(Cl)c(C)cc1NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is AIRLHJGVEZGFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-9-7-12(15(21-3)8-11(9)17)18-10(2)16-13(19)5-4-6-14(16)20/h4-8,10,18-20H,1-3H3.
What are the key properties of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol?
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol has a molecular weight of 307.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).