N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride

C62H87BrClF3N6O14 — CID 159977547

IUPACN-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CBr.CCC(=O)Nc1ccc(O)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.CCC(=O)OC(=O)CC.Cl.Nc1ccc(O)cc1
InChIInChI=1S/C19H26FNO4.C13H17FN2O2.C9H15BrFNO2.C9H11NO2.C6H7NO.C6H10O3.ClH/c1-5-17(22)21-15-7-9-16(10-8-15)24-13-14(12-20)6-11-18(23)25-19(2,3)4;1-2-13(17)16-11-3-5-12(6-4-11)18-9-10(7-14)8-15;1-9(2,3)14-8(13)12-6-7(4-10)5-11;1-2-9(12)10-7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-5(7)9-6(8)4-2;/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,22);3-7H,2,8-9,15H2,1H3,(H,16,17);5H,4,6H2,1-3H3,(H,12,13);3-6,11H,2H2,1H3,(H,10,12);1-4,8H,7H2;3-4H2,1-2H3;1H/b14-12+;10-7+;7-5-;;;;
InChIKeyPMYAOCGCFYLSJF-ZJYOMIGUSA-N
MW1312.76 g/mol
LogP13.39
Rot. Bonds21

About N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride

N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride (PubChem CID 159977547) has the molecular formula C62H87BrClF3N6O14 and a molecular weight of 1312.76 g/mol. Its IUPAC name is N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride.

Molecular Properties

Compound NameN-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride
PubChem CID159977547
Molecular FormulaC62H87BrClF3N6O14
Molecular Weight1312.76 g/mol
Exact Mass1310.51
IUPAC NameN-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CBr.CCC(=O)Nc1ccc(O)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.CCC(=O)OC(=O)CC.Cl.Nc1ccc(O)cc1
InChIInChI=1S/C19H26FNO4.C13H17FN2O2.C9H15BrFNO2.C9H11NO2.C6H7NO.C6H10O3.ClH/c1-5-17(22)21-15-7-9-16(10-8-15)24-13-14(12-20)6-11-18(23)25-19(2,3)4;1-2-13(17)16-11-3-5-12(6-4-11)18-9-10(7-14)8-15;1-9(2,3)14-8(13)12-6-7(4-10)5-11;1-2-9(12)10-7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-5(7)9-6(8)4-2;/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,22);3-7H,2,8-9,15H2,1H3,(H,16,17);5H,4,6H2,1-3H3,(H,12,13);3-6,11H,2H2,1H3,(H,10,12);1-4,8H,7H2;3-4H2,1-2H3;1H/b14-12+;10-7+;7-5-;;;;
InChIKeyPMYAOCGCFYLSJF-ZJYOMIGUSA-N
XLogP13.39
TPSA306.26 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.76
LogP ≤ 513.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride
CID 162054916
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride
CID 158767910
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride?
The IUPAC name of N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride (CID 159977547) is N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride.
What is the SMILES notation for N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride?
The canonical SMILES for N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride is CC(C)(C)OC(=O)NC/C(=C\F)CBr.CCC(=O)Nc1ccc(O)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1.CCC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.CCC(=O)OC(=O)CC.Cl.Nc1ccc(O)cc1.
What is the InChIKey of N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride?
The InChIKey is PMYAOCGCFYLSJF-ZJYOMIGUSA-N. The full InChI is InChI=1S/C19H26FNO4.C13H17FN2O2.C9H15BrFNO2.C9H11NO2.C6H7NO.C6H10O3.ClH/c1-5-17(22)21-15-7-9-16(10-8-15)24-13-14(12-20)6-11-18(23)25-19(2,3)4;1-2-13(17)16-11-3-5-12(6-4-11)18-9-10(7-14)8-15;1-9(2,3)14-8(13)12-6-7(4-10)5-11;1-2-9(12)10-7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-5(7)9-6(8)4-2;/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,22);3-7H,2,8-9,15H2,1H3,(H,16,17);5H,4,6H2,1-3H3,(H,12,13);3-6,11H,2H2,1H3,(H,10,12);1-4,8H,7H2;3-4H2,1-2H3;1H/b14-12+;10-7+;7-5-;;;;.
What are the key properties of N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride?
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride has a molecular weight of 1312.76 g/mol, XLogP of 13.39, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride is sourced from PubChem (CID 159977547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).