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

C15H25NO5 — CID 101326347

IUPAC1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
SMILESCCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1
InChIInChI=1S/C15H25NO5/c1-4-5-6-11-7-8-13(17)12(9-11)10-16(14(2,18)19)15(3,20)21/h7-9,17-21H,4-6,10H2,1-3H3
InChIKeyPOHLGRUYYKSANZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.85
Rot. Bonds7

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

1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol (PubChem CID 101326347) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
PubChem CID101326347
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
SMILESCCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1
InChIInChI=1S/C15H25NO5/c1-4-5-6-11-7-8-13(17)12(9-11)10-16(14(2,18)19)15(3,20)21/h7-9,17-21H,4-6,10H2,1-3H3
InChIKeyPOHLGRUYYKSANZ-UHFFFAOYSA-N
XLogP0.85
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326365
4-nonyl-2-pentylphenol
CID 86162849
1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
CID 101326356
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547
2-ethyl-4-heptylphenol
CID 58289223
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
4-butyl-2-[(4-methoxyphenyl)methyl]phenol
CID 174629007
4-butyl-2-methylphenol
CID 10964856
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
2-butyl-4-(2-trimethylsilylethyl)phenol
CID 150413765
2-tert-butyl-4-pentylphenol
CID 19933254

Frequently Asked Questions

What is the IUPAC name of 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol?
The IUPAC name of 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol (CID 101326347) is 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol.
What is the SMILES notation for 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol?
The canonical SMILES for 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol is CCCCc1ccc(O)c(CN(C(C)(O)O)C(C)(O)O)c1.
What is the InChIKey of 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol?
The InChIKey is POHLGRUYYKSANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-4-5-6-11-7-8-13(17)12(9-11)10-16(14(2,18)19)15(3,20)21/h7-9,17-21H,4-6,10H2,1-3H3.
What are the key properties of 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol?
1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol has a molecular weight of 299.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol is sourced from PubChem (CID 101326347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).