methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate

C15H23NO4 — CID 107865394

IUPACmethyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate
SMILESCCC(CO)(CO)NCc1ccccc1CC(=O)OC
InChIInChI=1S/C15H23NO4/c1-3-15(10-17,11-18)16-9-13-7-5-4-6-12(13)8-14(19)20-2/h4-7,16-18H,3,8-11H2,1-2H3
InChIKeyJICWLLHXYBOUFI-UHFFFAOYSA-N
MW281.35 g/mol
LogP0.63
Rot. Bonds8

About methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate

methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate (PubChem CID 107865394) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate
PubChem CID107865394
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate
SMILESCCC(CO)(CO)NCc1ccccc1CC(=O)OC
InChIInChI=1S/C15H23NO4/c1-3-15(10-17,11-18)16-9-13-7-5-4-6-12(13)8-14(19)20-2/h4-7,16-18H,3,8-11H2,1-2H3
InChIKeyJICWLLHXYBOUFI-UHFFFAOYSA-N
XLogP0.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]benzamide
CID 107865413
2-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 103933703
methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
CID 115461831
3-ethyl-N-[(2-ethylphenyl)methyl]pentan-3-amine
CID 65039204
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
CID 107864893
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-[(cycloheptylamino)methyl]phenyl]acetate
CID 115461578
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
2-[(2,3-dichlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 62523478
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate (CID 107865394) is methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate is CCC(CO)(CO)NCc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate?
The InChIKey is JICWLLHXYBOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-15(10-17,11-18)16-9-13-7-5-4-6-12(13)8-14(19)20-2/h4-7,16-18H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate?
methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate has a molecular weight of 281.35 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 107865394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).