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

C18H31NO5 — CID 101326363

IUPAC2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CN(CC(O)O)CC(O)O)c1
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-14-8-9-16(20)15(10-14)11-19(12-17(21)22)13-18(23)24/h8-10,17-18,20-24H,2-7,11-13H2,1H3
InChIKeyAKAKFGRXDULCES-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.33
Rot. Bonds12

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

2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol (PubChem CID 101326363) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
PubChem CID101326363
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCCCc1ccc(O)c(CN(CC(O)O)CC(O)O)c1
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-14-8-9-16(20)15(10-14)11-19(12-17(21)22)13-18(23)24/h8-10,17-18,20-24H,2-7,11-13H2,1H3
InChIKeyAKAKFGRXDULCES-UHFFFAOYSA-N
XLogP1.33
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.33
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

2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
4-nonyl-2-pentylphenol
CID 86162849
2-ethyl-4-heptylphenol
CID 58289223
2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
CID 101326315
1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326365
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol
CID 23346787
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393
sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
CID 23697112
2-[bromo(hydroxy)methyl]-4-octylphenol
CID 129073686
2-methyl-4-octadecylphenol
CID 3022311

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The IUPAC name of 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol (CID 101326363) is 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol is CCCCCCCc1ccc(O)c(CN(CC(O)O)CC(O)O)c1.
What is the InChIKey of 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
The InChIKey is AKAKFGRXDULCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-14-8-9-16(20)15(10-14)11-19(12-17(21)22)13-18(23)24/h8-10,17-18,20-24H,2-7,11-13H2,1H3.
What are the key properties of 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol?
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol has a molecular weight of 341.45 g/mol, XLogP of 1.33, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol is sourced from PubChem (CID 101326363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).