(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine

C23H23N3O — CID 164915406

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine
SMILESCC(C)C(c1ccccn1)[C@H](N)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C23H23N3O/c1-15(2)21(19-12-7-8-14-25-19)22(24)16-9-3-4-10-17(16)23-18-11-5-6-13-20(18)27-26-23/h3-15,21-22H,24H2,1-2H3/t21?,22-/m1/s1
InChIKeyCLPSEKCLFXJJKD-FOIFJWKZSA-N
MW357.46 g/mol
LogP5.33
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine (PubChem CID 164915406) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine
PubChem CID164915406
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine
SMILESCC(C)C(c1ccccn1)[C@H](N)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C23H23N3O/c1-15(2)21(19-12-7-8-14-25-19)22(24)16-9-3-4-10-17(16)23-18-11-5-6-13-20(18)27-26-23/h3-15,21-22H,24H2,1-2H3/t21?,22-/m1/s1
InChIKeyCLPSEKCLFXJJKD-FOIFJWKZSA-N
XLogP5.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302
(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-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium
CID 174200828
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509
1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174203870
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-cyclopropylethanamine
CID 18357508
1-[2-(1,2-benzoxazol-3-yl)-6-methylphenyl]-2-pyridin-2-ylethanamine
CID 174202789
(1R)-2-methyl-1-pyridin-2-ylpropan-1-amine;dihydrochloride
CID 86767543
(1S)-1-[3-(1,2-benzoxazol-3-yl)-4-pyridinyl]-2-pyridin-2-ylethanamine
CID 164915887
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
(1R,2S)-1-pyridin-2-ylpropane-1,2-diamine
CID 131142947
1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174201724

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine (CID 164915406) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine is CC(C)C(c1ccccn1)[C@H](N)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine?
The InChIKey is CLPSEKCLFXJJKD-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H23N3O/c1-15(2)21(19-12-7-8-14-25-19)22(24)16-9-3-4-10-17(16)23-18-11-5-6-13-20(18)27-26-23/h3-15,21-22H,24H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine has a molecular weight of 357.46 g/mol, XLogP of 5.33, 5 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)phenyl]-3-methyl-2-pyridin-2-ylbutan-1-amine is sourced from PubChem (CID 164915406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).