(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine

C21H19N3O — CID 164915360

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H19N3O/c1-14-10-11-15(23-13-14)12-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)25-24-21/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1
InChIKeyTYEPBNNNWGZVBZ-IBGZPJMESA-N
MW329.40 g/mol
LogP4.44
Rot. Bonds4

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine (PubChem CID 164915360) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine
PubChem CID164915360
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H19N3O/c1-14-10-11-15(23-13-14)12-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)25-24-21/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1
InChIKeyTYEPBNNNWGZVBZ-IBGZPJMESA-N
XLogP4.44
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine (CID 164915360) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine is Cc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine?
The InChIKey is TYEPBNNNWGZVBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-10-11-15(23-13-14)12-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)25-24-21/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine has a molecular weight of 329.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-methyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).