4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride

C16H28ClNO2 — CID 90672369

IUPAC4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCCN(CCC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-3-5-6-11-17(10-4-2)12-9-14-7-8-15(18)16(19)13-14;/h7-8,13,18-19H,3-6,9-12H2,1-2H3;1H
InChIKeyIJCGKHWAKFIYKS-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.96
Rot. Bonds9

About 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride

4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 90672369) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID90672369
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC Name4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCCN(CCC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-3-5-6-11-17(10-4-2)12-9-14-7-8-15(18)16(19)13-14;/h7-8,13,18-19H,3-6,9-12H2,1-2H3;1H
InChIKeyIJCGKHWAKFIYKS-UHFFFAOYSA-N
XLogP3.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
4-[2-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
5-[2-(dipropylamino)ethyl]-2-fluorophenol;hydrobromide
CID 14901828
4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
CID 67943419
4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
CID 67943472
4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
CID 67943421
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
CID 122596940
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 67943405
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739

Frequently Asked Questions

What is the IUPAC name of 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 90672369) is 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCCCN(CCC)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is IJCGKHWAKFIYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.ClH/c1-3-5-6-11-17(10-4-2)12-9-14-7-8-15(18)16(19)13-14;/h7-8,13,18-19H,3-6,9-12H2,1-2H3;1H.
What are the key properties of 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 301.86 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 90672369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).