1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol

C18H31NO5 — CID 101326365

IUPAC1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1
InChIInChI=1S/C18H31NO5/c1-4-5-6-7-8-9-14-10-11-16(20)15(12-14)13-19(17(2,21)22)18(3,23)24/h10-12,20-24H,4-9,13H2,1-3H3
InChIKeyRIVLASCUWDXMIQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.02
Rot. Bonds10

About 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol

1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol (PubChem CID 101326365) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
PubChem CID101326365
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1
InChIInChI=1S/C18H31NO5/c1-4-5-6-7-8-9-14-10-11-16(20)15(12-14)13-19(17(2,21)22)18(3,23)24/h10-12,20-24H,4-9,13H2,1-3H3
InChIKeyRIVLASCUWDXMIQ-UHFFFAOYSA-N
XLogP2.02
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
CID 101326347
4-nonyl-2-pentylphenol
CID 86162849
2-ethyl-4-heptylphenol
CID 58289223
1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
CID 101326356
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-tert-butyl-4-pentylphenol
CID 19933254
sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
CID 23697112
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
2-methyl-4-octadecylphenol
CID 3022311
2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
CID 72713336

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The IUPAC name of 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol (CID 101326365) is 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol.
What is the SMILES notation for 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The canonical SMILES for 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol is CCCCCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1.
What is the InChIKey of 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The InChIKey is RIVLASCUWDXMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-4-5-6-7-8-9-14-10-11-16(20)15(12-14)13-19(17(2,21)22)18(3,23)24/h10-12,20-24H,4-9,13H2,1-3H3.
What are the key properties of 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol has a molecular weight of 341.45 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol is sourced from PubChem (CID 101326365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).