3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid

C12H17NO4 — CID 106191012

IUPAC3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-17-8-11(7-14)13-6-9-3-2-4-10(5-9)12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyCILILMBQEMKENV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.48
Rot. Bonds7

About 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid

3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid (PubChem CID 106191012) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
PubChem CID106191012
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-17-8-11(7-14)13-6-9-3-2-4-10(5-9)12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyCILILMBQEMKENV-UHFFFAOYSA-N
XLogP0.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
2,2,2-trifluoro-N-[3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]phenyl]acetamide
CID 106187310
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 103262891
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
[3-[(1-methoxybutan-2-ylamino)methyl]phenyl]methanol
CID 115717750
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-methoxy-3-[[3-(methoxymethyl)phenyl]methylamino]butan-1-ol
CID 113243238
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid (CID 106191012) is 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid is COCC(CO)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid?
The InChIKey is CILILMBQEMKENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-8-11(7-14)13-6-9-3-2-4-10(5-9)12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid?
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106191012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).