4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol

C15H16ClNO2 — CID 43181373

IUPAC4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
SMILESCC(NCc1ccc(O)c(O)c1)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-10(12-4-2-3-5-13(12)16)17-9-11-6-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3
InChIKeyARROUCJXFZMCRD-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.60
Rot. Bonds4

About 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol

4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol (PubChem CID 43181373) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
PubChem CID43181373
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
SMILESCC(NCc1ccc(O)c(O)c1)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-10(12-4-2-3-5-13(12)16)17-9-11-6-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3
InChIKeyARROUCJXFZMCRD-UHFFFAOYSA-N
XLogP3.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685905
4-[[1-(2-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 60664100
N-[(4-tert-butylphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43080987
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 81378308
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 81377994
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 81376878
2-chloro-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81379340
2-chloro-N-[1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 60694536
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol (CID 43181373) is 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol is CC(NCc1ccc(O)c(O)c1)c1ccccc1Cl.
What is the InChIKey of 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is ARROUCJXFZMCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-10(12-4-2-3-5-13(12)16)17-9-11-6-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3.
What are the key properties of 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol?
4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 277.75 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43181373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).