(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride

C21H19ClFN3O — CID 170943481

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
SMILESCc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1.Cl
InChIInChI=1S/C21H18FN3O.ClH/c1-13-6-4-7-14(24-13)12-18(23)20-16(9-5-10-17(20)22)21-15-8-2-3-11-19(15)26-25-21;/h2-11,18H,12,23H2,1H3;1H/t18-;/m0./s1
InChIKeyDOBLMPOKEJLCJV-FERBBOLQSA-N
MW383.85 g/mol
LogP5.00
Rot. Bonds4

About (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride

(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride (PubChem CID 170943481) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
PubChem CID170943481
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
SMILESCc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1.Cl
InChIInChI=1S/C21H18FN3O.ClH/c1-13-6-4-7-14(24-13)12-18(23)20-16(9-5-10-17(20)22)21-15-8-2-3-11-19(15)26-25-21;/h2-11,18H,12,23H2,1H3;1H/t18-;/m0./s1
InChIKeyDOBLMPOKEJLCJV-FERBBOLQSA-N
XLogP5.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 174205372
(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine
CID 164915785
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
CID 170943467
1-[2-(1,2-benzoxazol-3-yl)-6-methylphenyl]-2-pyridin-2-ylethanamine
CID 174202789
3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
CID 174200467
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
CID 164915469
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride
CID 164915652
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
CID 164915348

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride (CID 170943481) is (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride is Cc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1.Cl.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride?
The InChIKey is DOBLMPOKEJLCJV-FERBBOLQSA-N. The full InChI is InChI=1S/C21H18FN3O.ClH/c1-13-6-4-7-14(24-13)12-18(23)20-16(9-5-10-17(20)22)21-15-8-2-3-11-19(15)26-25-21;/h2-11,18H,12,23H2,1H3;1H/t18-;/m0./s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride?
(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride has a molecular weight of 383.85 g/mol, XLogP of 5.00, 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)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride is sourced from PubChem (CID 170943481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).