[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid

C12H19N3O2 — CID 67242359

IUPAC[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc(CCN)ccn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15(11(16)17)10-8-9(4-6-13)5-7-14-10/h5,7-8H,4,6,13H2,1-3H3,(H,16,17)
InChIKeyJBVUWNHIEDWDQD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.87
Rot. Bonds3

About [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid

[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid (PubChem CID 67242359) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid
PubChem CID67242359
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc(CCN)ccn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15(11(16)17)10-8-9(4-6-13)5-7-14-10/h5,7-8H,4,6,13H2,1-3H3,(H,16,17)
InChIKeyJBVUWNHIEDWDQD-UHFFFAOYSA-N
XLogP1.87
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid?
The IUPAC name of [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid (CID 67242359) is [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cc(CCN)ccn1.
What is the InChIKey of [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid?
The InChIKey is JBVUWNHIEDWDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)15(11(16)17)10-8-9(4-6-13)5-7-14-10/h5,7-8H,4,6,13H2,1-3H3,(H,16,17).
What are the key properties of [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid?
[4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid has a molecular weight of 237.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-2-pyridinyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67242359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).