3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid

C14H17NO3 — CID 150438969

IUPAC3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid
SMILESCC(C)(C)c1cc(C#CC(=O)O)cc(CN)c1O
InChIInChI=1S/C14H17NO3/c1-14(2,3)11-7-9(4-5-12(16)17)6-10(8-15)13(11)18/h6-7,18H,8,15H2,1-3H3,(H,16,17)
InChIKeyHLJAAJSOCOENPR-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.58
Rot. Bonds1

About 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid

3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid (PubChem CID 150438969) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid
PubChem CID150438969
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid
SMILESCC(C)(C)c1cc(C#CC(=O)O)cc(CN)c1O
InChIInChI=1S/C14H17NO3/c1-14(2,3)11-7-9(4-5-12(16)17)6-10(8-15)13(11)18/h6-7,18H,8,15H2,1-3H3,(H,16,17)
InChIKeyHLJAAJSOCOENPR-UHFFFAOYSA-N
XLogP1.58
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol
CID 21430737
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
2-(aminomethyl)-4-methyl-6-(trifluoromethyl)phenol
CID 21416993
N-(1-aminopropan-2-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetamide
CID 22104699
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
CID 66876838
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)acetohydrazide
CID 87214855
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol
CID 175561036
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid?
The IUPAC name of 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid (CID 150438969) is 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid is CC(C)(C)c1cc(C#CC(=O)O)cc(CN)c1O.
What is the InChIKey of 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid?
The InChIKey is HLJAAJSOCOENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)11-7-9(4-5-12(16)17)6-10(8-15)13(11)18/h6-7,18H,8,15H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid?
3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-5-tert-butyl-4-hydroxyphenyl]prop-2-ynoic acid is sourced from PubChem (CID 150438969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).