(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine

C12H16N2O2 — CID 67733558

IUPAC(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)COc1noc2ccccc12
InChIInChI=1S/C12H16N2O2/c1-8(2)10(13)7-15-12-9-5-3-4-6-11(9)16-14-12/h3-6,8,10H,7,13H2,1-2H3/t10-/m1/s1
InChIKeyQFJPGPYLPPCIPX-SNVBAGLBSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds4

About (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine

(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine (PubChem CID 67733558) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine
PubChem CID67733558
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)COc1noc2ccccc12
InChIInChI=1S/C12H16N2O2/c1-8(2)10(13)7-15-12-9-5-3-4-6-11(9)16-14-12/h3-6,8,10H,7,13H2,1-2H3/t10-/m1/s1
InChIKeyQFJPGPYLPPCIPX-SNVBAGLBSA-N
XLogP2.19
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-amino-3-(1,2-benzoxazol-3-yloxy)propyl] carbamate
CID 67733596
3-[1-amino-2-(1,2-benzoxazol-3-yloxy)ethyl]phenol
CID 23368384
2-(1,2-benzoxazol-3-yloxy)-1-(2-methyl-1,3-thiazol-5-yl)ethanamine;hydrochloride
CID 23368361
3-(2-amino-3-methoxypropoxy)-1,2-benzoxazol-5-ol
CID 23368503
1,2-benzoxazol-3-yl N,N-dimethylcarbamate
CID 2726312
1-N-(1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine
CID 83832884
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
CID 39109994
(2S)-1-(2-methoxyphenoxy)-3-methylbutan-2-amine
CID 39110010
1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine (CID 67733558) is (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine is CC(C)[C@H](N)COc1noc2ccccc12.
What is the InChIKey of (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine?
The InChIKey is QFJPGPYLPPCIPX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(2)10(13)7-15-12-9-5-3-4-6-11(9)16-14-12/h3-6,8,10H,7,13H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine?
(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine has a molecular weight of 220.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine is sourced from PubChem (CID 67733558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).