tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate

C14H21NO3 — CID 66935124

IUPACtert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate
SMILESCCC(N)c1ccc(C(=O)OC(C)(C)C)c(O)c1
InChIInChI=1S/C14H21NO3/c1-5-11(15)9-6-7-10(12(16)8-9)13(17)18-14(2,3)4/h6-8,11,16H,5,15H2,1-4H3
InChIKeyBOFWZHCFUXIOFE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate

tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate (PubChem CID 66935124) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate
PubChem CID66935124
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate
SMILESCCC(N)c1ccc(C(=O)OC(C)(C)C)c(O)c1
InChIInChI=1S/C14H21NO3/c1-5-11(15)9-6-7-10(12(16)8-9)13(17)18-14(2,3)4/h6-8,11,16H,5,15H2,1-4H3
InChIKeyBOFWZHCFUXIOFE-UHFFFAOYSA-N
XLogP2.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 66935032
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
CID 66935363
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
methyl 2-[4-(3,3-dimethylbutanoyl)-3-hydroxyphenyl]propanoate
CID 118703897
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
2-hydroxy-4-pentan-3-ylbenzoic acid
CID 126760292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate?
The IUPAC name of tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate (CID 66935124) is tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate is CCC(N)c1ccc(C(=O)OC(C)(C)C)c(O)c1.
What is the InChIKey of tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate?
The InChIKey is BOFWZHCFUXIOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-11(15)9-6-7-10(12(16)8-9)13(17)18-14(2,3)4/h6-8,11,16H,5,15H2,1-4H3.
What are the key properties of tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate?
tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate is sourced from PubChem (CID 66935124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).