tert-butyl 4-(aminomethyl)benzoate

C12H17NO2 — CID 14514888

IUPACtert-butyl 4-(aminomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3
InChIKeyYCEJUWBZSJVVNE-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl 4-(aminomethyl)benzoate

tert-butyl 4-(aminomethyl)benzoate (PubChem CID 14514888) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)benzoate
PubChem CID14514888
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametert-butyl 4-(aminomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3
InChIKeyYCEJUWBZSJVVNE-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)benzoate?
The IUPAC name of tert-butyl 4-(aminomethyl)benzoate (CID 14514888) is tert-butyl 4-(aminomethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)benzoate?
The canonical SMILES for tert-butyl 4-(aminomethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CN)cc1.
What is the InChIKey of tert-butyl 4-(aminomethyl)benzoate?
The InChIKey is YCEJUWBZSJVVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)benzoate?
tert-butyl 4-(aminomethyl)benzoate has a molecular weight of 207.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)benzoate is sourced from PubChem (CID 14514888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).