3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid

C19H23NO4 — CID 122031377

IUPAC3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCC(C)Oc1cccc(C(O)CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO4/c1-13(2)24-17-8-4-6-15(10-17)18(21)12-20-11-14-5-3-7-16(9-14)19(22)23/h3-10,13,18,20-21H,11-12H2,1-2H3,(H,22,23)
InChIKeyNIXIKFMMOXKIAZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds8

About 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid

3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 122031377) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID122031377
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCC(C)Oc1cccc(C(O)CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO4/c1-13(2)24-17-8-4-6-15(10-17)18(21)12-20-11-14-5-3-7-16(9-14)19(22)23/h3-10,13,18,20-21H,11-12H2,1-2H3,(H,22,23)
InChIKeyNIXIKFMMOXKIAZ-UHFFFAOYSA-N
XLogP3.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030109
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701
2-[(3-fluorophenyl)methylamino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 111422221
4-(aminomethyl)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 119328600
1-(3-propan-2-yloxyphenyl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111423579
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(3-propan-2-yloxyphenyl)ethanol
CID 111423546
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2,4-dimethylbenzamide
CID 111423693
2-(cyclopropylmethylamino)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 119792549

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid (CID 122031377) is 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid is CC(C)Oc1cccc(C(O)CNCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is NIXIKFMMOXKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(2)24-17-8-4-6-15(10-17)18(21)12-20-11-14-5-3-7-16(9-14)19(22)23/h3-10,13,18,20-21H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid?
3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).