1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine

C12H16N2O3S — CID 104520108

IUPAC1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2o1)S(C)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3
InChIKeyPMFSKTVHQKFKKQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.13
Rot. Bonds4

About 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine

1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine (PubChem CID 104520108) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
PubChem CID104520108
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2o1)S(C)(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3
InChIKeyPMFSKTVHQKFKKQ-UHFFFAOYSA-N
XLogP1.13
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
2-ethyl-1,3-benzoxazole
CID 23239
2-(1,3-benzoxazol-2-yl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43118536
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437
2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
CID 86637355

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine (CID 104520108) is 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine is CC(C(N)Cc1nc2ccccc2o1)S(C)(=O)=O.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine?
The InChIKey is PMFSKTVHQKFKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine?
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine has a molecular weight of 268.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 104520108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).