3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol

C12H19NO4 — CID 66168561

IUPAC3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCOc1ccc(CNCC(C)(O)CO)cc1O
InChIInChI=1S/C12H19NO4/c1-12(16,8-14)7-13-6-9-3-4-11(17-2)10(15)5-9/h3-5,13-16H,6-8H2,1-2H3
InChIKeyHSRDMHXIAUZLLB-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.23
Rot. Bonds6

About 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol

3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66168561) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66168561
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCOc1ccc(CNCC(C)(O)CO)cc1O
InChIInChI=1S/C12H19NO4/c1-12(16,8-14)7-13-6-9-3-4-11(17-2)10(15)5-9/h3-5,13-16H,6-8H2,1-2H3
InChIKeyHSRDMHXIAUZLLB-UHFFFAOYSA-N
XLogP0.23
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170017
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170453
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
1-(dimethylamino)-3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103838837
5-[(2-ethylbutylamino)methyl]-2-methoxyphenol
CID 83295597
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropane-1,2-diol
CID 66169814
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxyphenol
CID 111421897
1-[(6-methoxynaphthalen-2-yl)methylamino]-2-methylbutan-2-ol
CID 63679069

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol (CID 66168561) is 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol is COc1ccc(CNCC(C)(O)CO)cc1O.
What is the InChIKey of 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is HSRDMHXIAUZLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(16,8-14)7-13-6-9-3-4-11(17-2)10(15)5-9/h3-5,13-16H,6-8H2,1-2H3.
What are the key properties of 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol?
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 241.29 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66168561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).