propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate

C13H17N5O2 — CID 82228047

IUPACpropan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-n2nnnc2CCN)c1
InChIInChI=1S/C13H17N5O2/c1-9(2)20-13(19)10-4-3-5-11(8-10)18-12(6-7-14)15-16-17-18/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyKLTYFADNEZDAHK-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.73
Rot. Bonds5

About propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate

propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate (PubChem CID 82228047) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
PubChem CID82228047
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namepropan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-n2nnnc2CCN)c1
InChIInChI=1S/C13H17N5O2/c1-9(2)20-13(19)10-4-3-5-11(8-10)18-12(6-7-14)15-16-17-18/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyKLTYFADNEZDAHK-UHFFFAOYSA-N
XLogP0.73
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate (CID 82228047) is propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate is CC(C)OC(=O)c1cccc(-n2nnnc2CCN)c1.
What is the InChIKey of propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The InChIKey is KLTYFADNEZDAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(2)20-13(19)10-4-3-5-11(8-10)18-12(6-7-14)15-16-17-18/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate has a molecular weight of 275.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate is sourced from PubChem (CID 82228047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).