(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine

C21H19N3O2 — CID 164915324

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine
SMILESCOc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1
InChIInChI=1S/C21H19N3O2/c1-25-15-9-10-16(21-17-7-2-3-8-20(17)26-24-21)18(13-15)19(22)12-14-6-4-5-11-23-14/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1
InChIKeyFZBQLIXCKXFDFH-IBGZPJMESA-N
MW345.40 g/mol
LogP4.14
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine (PubChem CID 164915324) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine
PubChem CID164915324
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine
SMILESCOc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1
InChIInChI=1S/C21H19N3O2/c1-25-15-9-10-16(21-17-7-2-3-8-20(17)26-24-21)18(13-15)19(22)12-14-6-4-5-11-23-14/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1
InChIKeyFZBQLIXCKXFDFH-IBGZPJMESA-N
XLogP4.14
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine (CID 164915324) is (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine is COc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine?
The InChIKey is FZBQLIXCKXFDFH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-25-15-9-10-16(21-17-7-2-3-8-20(17)26-24-21)18(13-15)19(22)12-14-6-4-5-11-23-14/h2-11,13,19H,12,22H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine has a molecular weight of 345.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)-5-methoxyphenyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 164915324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).