(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid

C22H27FN2O5S — CID 163803317

IUPAC(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCC(C)(C)c1nc2ccc(OC/C(=C/F)CN)cc2o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H19FN2O2.C7H8O3S/c1-15(2,3)14-18-12-5-4-11(6-13(12)20-14)19-9-10(7-16)8-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,8-9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/b10-7+;
InChIKeyCONRLVSDTOIELK-HCUGZAAXSA-N
MW450.53 g/mol
LogP4.56
Rot. Bonds5

About (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid

(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (PubChem CID 163803317) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
PubChem CID163803317
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCC(C)(C)c1nc2ccc(OC/C(=C/F)CN)cc2o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H19FN2O2.C7H8O3S/c1-15(2,3)14-18-12-5-4-11(6-13(12)20-14)19-9-10(7-16)8-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,8-9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/b10-7+;
InChIKeyCONRLVSDTOIELK-HCUGZAAXSA-N
XLogP4.56
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 163535042
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454076
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454073
1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 146453995
2-butyl-1,3-benzoxazol-6-ol;(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;tert-butyl N-[(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate;4-methylbenzenesulfonic acid
CID 163511332
3-[4-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-1-hydroxycyclohexyl]-4-methylbenzenesulfonic acid
CID 175357662
ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
CID 175139023
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole
CID 163451244
(E)-2-[(2-cyclopentyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
CID 162496698

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (CID 163803317) is (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is CC(C)(C)c1nc2ccc(OC/C(=C/F)CN)cc2o1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is CONRLVSDTOIELK-HCUGZAAXSA-N. The full InChI is InChI=1S/C15H19FN2O2.C7H8O3S/c1-15(2,3)14-18-12-5-4-11(6-13(12)20-14)19-9-10(7-16)8-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,8-9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/b10-7+;.
What are the key properties of (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
(E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 450.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 163803317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).