2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine

C13H18N2O2S — CID 107753899

IUPAC2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine
SMILESCC(C)CCS(=O)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C13H18N2O2S/c1-9(2)5-6-18(16)8-13-15-11-4-3-10(14)7-12(11)17-13/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyBWDMMEKBBILZGV-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.70
Rot. Bonds5

About 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine

2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 107753899) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine
PubChem CID107753899
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine
SMILESCC(C)CCS(=O)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C13H18N2O2S/c1-9(2)5-6-18(16)8-13-15-11-4-3-10(14)7-12(11)17-13/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyBWDMMEKBBILZGV-UHFFFAOYSA-N
XLogP2.70
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972352
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972162
2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995397
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
CID 113490368
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996148
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995091
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine (CID 107753899) is 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine is CC(C)CCS(=O)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is BWDMMEKBBILZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)5-6-18(16)8-13-15-11-4-3-10(14)7-12(11)17-13/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine?
2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 266.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 107753899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).