hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride

C18H24ClNO3 — CID 54759025

IUPAChydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
SMILESCC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.[Cl-].[H+]
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
InChIKeyBQKADKWNRWCIJL-UHFFFAOYSA-N
MW337.85 g/mol
LogP0.07
Rot. Bonds7

About hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride

hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride (PubChem CID 54759025) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride.

Molecular Properties

Compound Namehydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
PubChem CID54759025
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Namehydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
SMILESCC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.[Cl-].[H+]
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
InChIKeyBQKADKWNRWCIJL-UHFFFAOYSA-N
XLogP0.07
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[3-(2-thiophen-3-ylethylamino)butyl]phenol
CID 61475292
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
4-[3-[2-[butan-2-yl(methyl)amino]ethylamino]butyl]phenol
CID 104861930
4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
CID 143733640
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
CID 54920474
4-[3-(4-propan-2-yloxybutylamino)butyl]phenol
CID 104862569
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
CID 57026283
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100

Frequently Asked Questions

What is the IUPAC name of hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride?
The IUPAC name of hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride (CID 54759025) is hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride.
What is the SMILES notation for hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride?
The canonical SMILES for hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride is CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.[Cl-].[H+].
What is the InChIKey of hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride?
The InChIKey is BQKADKWNRWCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H.
What are the key properties of hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride?
hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride has a molecular weight of 337.85 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride is sourced from PubChem (CID 54759025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).