(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine

C21H19N3O2 — CID 164915315

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine
SMILESCOc1ccnc(C[C@H](N)c2ccccc2-c2noc3ccccc23)c1
InChIInChI=1S/C21H19N3O2/c1-25-15-10-11-23-14(12-15)13-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)26-24-21/h2-12,19H,13,22H2,1H3/t19-/m0/s1
InChIKeyPPQFJRZDPMBZHN-IBGZPJMESA-N
MW345.40 g/mol
LogP4.14
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine (PubChem CID 164915315) 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)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine
PubChem CID164915315
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine
SMILESCOc1ccnc(C[C@H](N)c2ccccc2-c2noc3ccccc23)c1
InChIInChI=1S/C21H19N3O2/c1-25-15-10-11-23-14(12-15)13-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)26-24-21/h2-12,19H,13,22H2,1H3/t19-/m0/s1
InChIKeyPPQFJRZDPMBZHN-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)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine (CID 164915315) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine is COc1ccnc(C[C@H](N)c2ccccc2-c2noc3ccccc23)c1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine?
The InChIKey is PPQFJRZDPMBZHN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-25-15-10-11-23-14(12-15)13-19(22)16-6-2-3-7-17(16)21-18-8-4-5-9-20(18)26-24-21/h2-12,19H,13,22H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine 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)phenyl]-2-(4-methoxy-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).