1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol

C16H27NO5 — CID 101326356

IUPAC1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCc1ccc(O)cc1CN(C(C)(O)O)C(C)(O)O
InChIInChI=1S/C16H27NO5/c1-4-5-6-7-12-8-9-14(18)10-13(12)11-17(15(2,19)20)16(3,21)22/h8-10,18-22H,4-7,11H2,1-3H3
InChIKeyRRGNKQPLOWSTIA-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.24
Rot. Bonds8

About 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol

1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol (PubChem CID 101326356) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
PubChem CID101326356
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
SMILESCCCCCc1ccc(O)cc1CN(C(C)(O)O)C(C)(O)O
InChIInChI=1S/C16H27NO5/c1-4-5-6-7-12-8-9-14(18)10-13(12)11-17(15(2,19)20)16(3,21)22/h8-10,18-22H,4-7,11H2,1-3H3
InChIKeyRRGNKQPLOWSTIA-UHFFFAOYSA-N
XLogP1.24
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326365
1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
CID 101326347
1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol
CID 101326302
4-tricosylbenzene-1,3-diol
CID 101133990
2-tridecylbenzene-1,4-diol
CID 19033717
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
CID 163939589
4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol
CID 19356842
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
3-methyl-4-octylphenol
CID 67863636
CID 70568956
CID 70568956
CID 70369806
CID 70369806
4-bromo-3-hexylphenol
CID 15007737

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol?
The IUPAC name of 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol (CID 101326356) is 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol.
What is the SMILES notation for 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol?
The canonical SMILES for 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol is CCCCCc1ccc(O)cc1CN(C(C)(O)O)C(C)(O)O.
What is the InChIKey of 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol?
The InChIKey is RRGNKQPLOWSTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-4-5-6-7-12-8-9-14(18)10-13(12)11-17(15(2,19)20)16(3,21)22/h8-10,18-22H,4-7,11H2,1-3H3.
What are the key properties of 1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol?
1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol has a molecular weight of 313.39 g/mol, XLogP of 1.24, 8 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-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol is sourced from PubChem (CID 101326356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).