N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine

C13H18N2O3S — CID 81433352

IUPACN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C13H18N2O3S/c1-4-9(2)14-8-13-15-11-7-10(19(3,16)17)5-6-12(11)18-13/h5-7,9,14H,4,8H2,1-3H3
InChIKeyIDCSLGKKDBRGHN-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.12
Rot. Bonds5

About N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine

N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine (PubChem CID 81433352) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
PubChem CID81433352
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C13H18N2O3S/c1-4-9(2)14-8-13-15-11-7-10(19(3,16)17)5-6-12(11)18-13/h5-7,9,14H,4,8H2,1-3H3
InChIKeyIDCSLGKKDBRGHN-UHFFFAOYSA-N
XLogP2.12
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine?
The IUPAC name of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine (CID 81433352) is N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine.
What is the SMILES notation for N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine?
The canonical SMILES for N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine is CCC(C)NCc1nc2cc(S(C)(=O)=O)ccc2o1.
What is the InChIKey of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine?
The InChIKey is IDCSLGKKDBRGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-9(2)14-8-13-15-11-7-10(19(3,16)17)5-6-12(11)18-13/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine?
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine has a molecular weight of 282.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 81433352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).