3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid

C20H25NO3 — CID 122031405

IUPAC3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)17-9-7-15(8-10-17)18(22)13-21-12-14-5-4-6-16(11-14)19(23)24/h4-11,18,21-22H,12-13H2,1-3H3,(H,23,24)
InChIKeyJYYSJXUQIANGHG-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.51
Rot. Bonds6

About 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid

3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid (PubChem CID 122031405) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
PubChem CID122031405
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)17-9-7-15(8-10-17)18(22)13-21-12-14-5-4-6-16(11-14)19(23)24/h4-11,18,21-22H,12-13H2,1-3H3,(H,23,24)
InChIKeyJYYSJXUQIANGHG-UHFFFAOYSA-N
XLogP3.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
CID 122031377
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzamide
CID 110928608
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-amino-N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]benzamide
CID 119792647
(1R)-2-[(3-methylphenyl)methylamino]-1-phenylethanol
CID 51681134
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid
CID 143793936
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid (CID 122031405) is 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid is CC(C)(C)c1ccc(C(O)CNCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid?
The InChIKey is JYYSJXUQIANGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)17-9-7-15(8-10-17)18(22)13-21-12-14-5-4-6-16(11-14)19(23)24/h4-11,18,21-22H,12-13H2,1-3H3,(H,23,24).
What are the key properties of 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid?
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).