4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol

C17H29NO4 — CID 143324744

IUPAC4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol
SMILESCCCCCCCCOC(O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-10-22-17(21)14(18)11-13-8-9-15(19)16(20)12-13/h8-9,12,14,17,19-21H,2-7,10-11,18H2,1H3
InChIKeyNGFDSQAKLRFOAN-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.66
Rot. Bonds11

About 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol

4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol (PubChem CID 143324744) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol
PubChem CID143324744
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol
SMILESCCCCCCCCOC(O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-10-22-17(21)14(18)11-13-8-9-15(19)16(20)12-13/h8-9,12,14,17,19-21H,2-7,10-11,18H2,1H3
InChIKeyNGFDSQAKLRFOAN-UHFFFAOYSA-N
XLogP2.66
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
decyl 3,4-dihydroxybenzoate
CID 10063047
4-hexoxybenzene-1,2-diol
CID 23459322
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol (CID 143324744) is 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol is CCCCCCCCOC(O)C(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol?
The InChIKey is NGFDSQAKLRFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-2-3-4-5-6-7-10-22-17(21)14(18)11-13-8-9-15(19)16(20)12-13/h8-9,12,14,17,19-21H,2-7,10-11,18H2,1H3.
What are the key properties of 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol?
4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol has a molecular weight of 311.42 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol is sourced from PubChem (CID 143324744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).