3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol

C14H14ClNO3 — CID 61319274

IUPAC3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
SMILESCOc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C14H14ClNO3/c1-19-13-6-5-10(15)7-11(13)16-8-9-3-2-4-12(17)14(9)18/h2-7,16-18H,8H2,1H3
InChIKeyJHPYWYCMKDLVEO-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.37
Rot. Bonds4

About 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol

3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol (PubChem CID 61319274) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
PubChem CID61319274
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
SMILESCOc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C14H14ClNO3/c1-19-13-6-5-10(15)7-11(13)16-8-9-3-2-4-12(17)14(9)18/h2-7,16-18H,8H2,1H3
InChIKeyJHPYWYCMKDLVEO-UHFFFAOYSA-N
XLogP3.37
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319929
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
2-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865428
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39438809
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716521
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol (CID 61319274) is 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol is COc1ccc(Cl)cc1NCc1cccc(O)c1O.
What is the InChIKey of 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol?
The InChIKey is JHPYWYCMKDLVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-19-13-6-5-10(15)7-11(13)16-8-9-3-2-4-12(17)14(9)18/h2-7,16-18H,8H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol?
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol has a molecular weight of 279.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61319274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).