4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride

C15H22ClFN2O2 — CID 71812246

IUPAC4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+;
InChIKeyAEMZEDNMNLIDSL-YGCVIUNWSA-N
MW316.80 g/mol
LogP2.83
Rot. Bonds5

About 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride (PubChem CID 71812246) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride
PubChem CID71812246
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+;
InChIKeyAEMZEDNMNLIDSL-YGCVIUNWSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride (CID 71812246) is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride is CC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1.Cl.
What is the InChIKey of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride?
The InChIKey is AEMZEDNMNLIDSL-YGCVIUNWSA-N. The full InChI is InChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+;.
What are the key properties of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride?
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride has a molecular weight of 316.80 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 71812246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).