2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid

C18H23N3O2 — CID 66836780

IUPAC2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1cccc(-c2cccc(N)n2)c1)C(=O)O
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)11-10-13-6-4-7-14(12-13)15-8-5-9-16(19)20-15/h4-9,12H,10-11H2,1-3H3,(H2,19,20)(H,22,23)
InChIKeyWYLGEAYCNHCTDF-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.65
Rot. Bonds4

About 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid

2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid (PubChem CID 66836780) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid
PubChem CID66836780
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1cccc(-c2cccc(N)n2)c1)C(=O)O
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)11-10-13-6-4-7-14(12-13)15-8-5-9-16(19)20-15/h4-9,12H,10-11H2,1-3H3,(H2,19,20)(H,22,23)
InChIKeyWYLGEAYCNHCTDF-UHFFFAOYSA-N
XLogP3.65
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid (CID 66836780) is 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCc1cccc(-c2cccc(N)n2)c1)C(=O)O.
What is the InChIKey of 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid?
The InChIKey is WYLGEAYCNHCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)11-10-13-6-4-7-14(12-13)15-8-5-9-16(19)20-15/h4-9,12H,10-11H2,1-3H3,(H2,19,20)(H,22,23).
What are the key properties of 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid?
2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid has a molecular weight of 313.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 66836780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).