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

C11H14N2O3S — CID 81434082

IUPACN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
SMILESCCNCc1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C11H14N2O3S/c1-3-12-7-11-13-9-6-8(17(2,14)15)4-5-10(9)16-11/h4-6,12H,3,7H2,1-2H3
InChIKeyMLBVDNHYAIZSJK-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.34
Rot. Bonds4

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

N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine (PubChem CID 81434082) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
PubChem CID81434082
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameN-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
SMILESCCNCc1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C11H14N2O3S/c1-3-12-7-11-13-9-6-8(17(2,14)15)4-5-10(9)16-11/h4-6,12H,3,7H2,1-2H3
InChIKeyMLBVDNHYAIZSJK-UHFFFAOYSA-N
XLogP1.34
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
CID 81433352
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
2-amino-1-(5-methylsulfonyl-1,3-benzoxazol-2-yl)ethanol
CID 81433445
N-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 102696307
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
CID 118804083
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
1-cyclopropyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]methanamine
CID 60918378
1-(5-methylsulfonyl-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 81433807
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
N-methyl-1-(5-propyl-1,3-benzoxazol-2-yl)methanamine
CID 82230271

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine (CID 81434082) is N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine is CCNCc1nc2cc(S(C)(=O)=O)ccc2o1.
What is the InChIKey of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine?
The InChIKey is MLBVDNHYAIZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-12-7-11-13-9-6-8(17(2,14)15)4-5-10(9)16-11/h4-6,12H,3,7H2,1-2H3.
What are the key properties of N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine?
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine has a molecular weight of 254.31 g/mol, XLogP of 1.34, 4 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]ethanamine is sourced from PubChem (CID 81434082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).