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

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

(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (PubChem CID 163535042) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name	(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
PubChem CID	163535042
Molecular Formula	C25H33FN2O5S
Molecular Weight	492.61 g/mol
Exact Mass	492.21
IUPAC Name	(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILES	CC(C)(C)CCCc1nc2ccc(OC/C(=C/F)CN)cc2o1.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C18H25FN2O2.C7H8O3S/c1-18(2,3)8-4-5-17-21-15-7-6-14(9-16(15)23-17)22-12-13(10-19)11-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-10H,4-5,8,11-12,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/b13-10+;
InChIKey	ARCUVHBYYYCNOB-RSGUCCNWSA-N
XLogP	5.63
TPSA	115.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?

The IUPAC name of (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (CID 163535042) is (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.

What is the SMILES notation for (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?

The canonical SMILES for (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is CC(C)(C)CCCc1nc2ccc(OC/C(=C/F)CN)cc2o1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?

The InChIKey is ARCUVHBYYYCNOB-RSGUCCNWSA-N. The full InChI is InChI=1S/C18H25FN2O2.C7H8O3S/c1-18(2,3)8-4-5-17-21-15-7-6-14(9-16(15)23-17)22-12-13(10-19)11-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-10H,4-5,8,11-12,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/b13-10+;.

What are the key properties of (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?

(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 492.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 163535042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).