2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate

C17H29N2O5- — CID 101432841

IUPAC2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate
SMILESCc1cc(CN(CCO)CCO)c([O-])c(CN(CCO)CCO)c1
InChIInChI=1S/C17H30N2O5/c1-14-10-15(12-18(2-6-20)3-7-21)17(24)16(11-14)13-19(4-8-22)5-9-23/h10-11,20-24H,2-9,12-13H2,1H3/p-1
InChIKeyLQQPEYLPMQJEDN-UHFFFAOYSA-M
MW341.43 g/mol
LogP-1.36
Rot. Bonds12

About 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate

2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate (PubChem CID 101432841) has the molecular formula C17H29N2O5- and a molecular weight of 341.43 g/mol. Its IUPAC name is 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate.

Molecular Properties

Compound Name2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate
PubChem CID101432841
Molecular FormulaC17H29N2O5-
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Name2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate
SMILESCc1cc(CN(CCO)CCO)c([O-])c(CN(CCO)CCO)c1
InChIInChI=1S/C17H30N2O5/c1-14-10-15(12-18(2-6-20)3-7-21)17(24)16(11-14)13-19(4-8-22)5-9-23/h10-11,20-24H,2-9,12-13H2,1H3/p-1
InChIKeyLQQPEYLPMQJEDN-UHFFFAOYSA-M
XLogP-1.36
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
2-[2-hydroxyethyl-[(2-methylphenyl)methyl]amino]ethanol
CID 44719349
2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
CID 139127097
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 46192698
2-[2-hydroxyethyl-[(5-methyl-3-pyridinyl)methyl]amino]ethanol
CID 102794628
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
CID 57413630
2-[(5-fluoro-2-methylphenyl)methyl-propylamino]ethanol
CID 115970191
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
CID 139152247
sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 170846192
2-[(2,4-dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 35268423

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate?
The IUPAC name of 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate (CID 101432841) is 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate.
What is the SMILES notation for 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate?
The canonical SMILES for 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate is Cc1cc(CN(CCO)CCO)c([O-])c(CN(CCO)CCO)c1.
What is the InChIKey of 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate?
The InChIKey is LQQPEYLPMQJEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N2O5/c1-14-10-15(12-18(2-6-20)3-7-21)17(24)16(11-14)13-19(4-8-22)5-9-23/h10-11,20-24H,2-9,12-13H2,1H3/p-1.
What are the key properties of 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate?
2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate has a molecular weight of 341.43 g/mol, XLogP of -1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate is sourced from PubChem (CID 101432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).