1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride

C21H20ClN3O — CID 174203870

IUPAC1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCc1ccc(-c2noc3ccccc23)c(C(N)Cc2ccccn2)c1.Cl
InChIInChI=1S/C21H19N3O.ClH/c1-14-9-10-16(21-17-7-2-3-8-20(17)25-24-21)18(12-14)19(22)13-15-6-4-5-11-23-15;/h2-12,19H,13,22H2,1H3;1H
InChIKeyRFWMXEQLKGTHSQ-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.86
Rot. Bonds4

About 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride

1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride (PubChem CID 174203870) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
PubChem CID174203870
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCc1ccc(-c2noc3ccccc23)c(C(N)Cc2ccccn2)c1.Cl
InChIInChI=1S/C21H19N3O.ClH/c1-14-9-10-16(21-17-7-2-3-8-20(17)25-24-21)18(12-14)19(22)13-15-6-4-5-11-23-15;/h2-12,19H,13,22H2,1H3;1H
InChIKeyRFWMXEQLKGTHSQ-UHFFFAOYSA-N
XLogP4.86
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 164915731
(1S)-1-[3-(1,2-benzoxazol-3-yl)-4-pyridinyl]-2-pyridin-2-ylethanamine
CID 164915887
1-[2-(1,2-benzoxazol-3-yl)-6-methylphenyl]-2-pyridin-2-ylethanamine
CID 174202789
1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174201724
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
CID 174201368
[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174200254
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
1-[2-(1-methylindazol-3-yl)phenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174205179
1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride (CID 174203870) is 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride is Cc1ccc(-c2noc3ccccc23)c(C(N)Cc2ccccn2)c1.Cl.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The InChIKey is RFWMXEQLKGTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.ClH/c1-14-9-10-16(21-17-7-2-3-8-20(17)25-24-21)18(12-14)19(22)13-15-6-4-5-11-23-15;/h2-12,19H,13,22H2,1H3;1H.
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride?
1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 4.86, 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)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride is sourced from PubChem (CID 174203870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).