4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride

C15H18ClNO3 — CID 6366773

IUPAC4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CNCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H17NO3.ClH/c17-13-4-1-12(2-5-13)10-16-8-7-11-3-6-14(18)15(19)9-11;/h1-6,9,16-19H,7-8,10H2;1H
InChIKeyDTKVKBBSWBHXMT-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.56
Rot. Bonds5

About 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride

4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 6366773) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID6366773
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CNCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H17NO3.ClH/c17-13-4-1-12(2-5-13)10-16-8-7-11-3-6-14(18)15(19)9-11;/h1-6,9,16-19H,7-8,10H2;1H
InChIKeyDTKVKBBSWBHXMT-UHFFFAOYSA-N
XLogP2.56
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
4-[[2-(3-methylphenyl)ethylamino]methyl]phenol
CID 62314610
4-[2-[(4-bromophenyl)methylamino]ethyl]phenol
CID 61236714
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[[6-[(4-hydroxyphenyl)methylamino]hexylamino]methyl]phenol
CID 22756076
hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
CID 54759025
6-[2-(benzylamino)ethyl]naphthalen-2-ol;hydrobromide
CID 20541959
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride (CID 6366773) is 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride is Cl.Oc1ccc(CNCCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is DTKVKBBSWBHXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.ClH/c17-13-4-1-12(2-5-13)10-16-8-7-11-3-6-14(18)15(19)9-11;/h1-6,9,16-19H,7-8,10H2;1H.
What are the key properties of 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 6366773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).