1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride

C20H17BrClN3O — CID 174201724

IUPAC1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccn1)c1cccc(Br)c1-c1noc2ccccc12
InChIInChI=1S/C20H16BrN3O.ClH/c21-16-9-5-8-14(17(22)12-13-6-3-4-11-23-13)19(16)20-15-7-1-2-10-18(15)25-24-20;/h1-11,17H,12,22H2;1H
InChIKeyYGMWPMWMUKGGLK-UHFFFAOYSA-N
MW430.73 g/mol
LogP5.32
Rot. Bonds4

About 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride

1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride (PubChem CID 174201724) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
PubChem CID174201724
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccn1)c1cccc(Br)c1-c1noc2ccccc12
InChIInChI=1S/C20H16BrN3O.ClH/c21-16-9-5-8-14(17(22)12-13-6-3-4-11-23-13)19(16)20-15-7-1-2-10-18(15)25-24-20;/h1-11,17H,12,22H2;1H
InChIKeyYGMWPMWMUKGGLK-UHFFFAOYSA-N
XLogP5.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-[(E)-2-pyridin-4-ylethenyl]-1,2-benzoxazole
CID 10398627
US20240190854, Example 62
CID 164915354
US20240190854, Example 17
CID 164915434
US20240190854, Example 69
CID 164915452
US20240190854, Example 15
CID 164915526
US20240190854, Example 27
CID 164915537
US20240190854, Example 73
CID 164915539
US20240190854, Example 63
CID 164915542
US20240190854, Example 111
CID 164915570
US20240190854, Example 16
CID 164915649
US20240190854, Example 112
CID 164915785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride (CID 174201724) is 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride is Cl.NC(Cc1ccccn1)c1cccc(Br)c1-c1noc2ccccc12.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The InChIKey is YGMWPMWMUKGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O.ClH/c21-16-9-5-8-14(17(22)12-13-6-3-4-11-23-13)19(16)20-15-7-1-2-10-18(15)25-24-20;/h1-11,17H,12,22H2;1H.
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride is sourced from PubChem (CID 174201724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).