methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate

C16H23FN2O — CID 155718546

IUPACmethyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
SMILESCO/C(=N\C(=C(C)C)c1cccc(F)c1)C(N)C(C)C
InChIInChI=1S/C16H23FN2O/c1-10(2)14(18)16(20-5)19-15(11(3)4)12-7-6-8-13(17)9-12/h6-10,14H,18H2,1-5H3/b19-16-
InChIKeyZPKDQTZZUAIBLB-MNDPQUGUSA-N
MW278.37 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate

methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate (PubChem CID 155718546) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate.

Molecular Properties

Compound Namemethyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
PubChem CID155718546
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Namemethyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
SMILESCO/C(=N\C(=C(C)C)c1cccc(F)c1)C(N)C(C)C
InChIInChI=1S/C16H23FN2O/c1-10(2)14(18)16(20-5)19-15(11(3)4)12-7-6-8-13(17)9-12/h6-10,14H,18H2,1-5H3/b19-16-
InChIKeyZPKDQTZZUAIBLB-MNDPQUGUSA-N
XLogP3.60
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-3-methoxy-6-methyl-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
CID 89575799
methyl 4-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]oxane-4-carboximidate
CID 155718410
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 155718624
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
CID 156843898
methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156844056
(1S)-1-[4-(3-fluorophenyl)-6H-1,3-oxazin-2-yl]ethanamine
CID 163490539
3-[(2-Fluorophenyl)methylimino]-4-methyl-6-methylidenenon-4-en-5-amine
CID 173765899
7-[(2-Fluorophenyl)methylimino]-9-methyl-4-methylidenedec-5-en-5-amine
CID 173765911
5-[(2-Fluorophenyl)methylimino]-4-methylhepta-1,3-dien-3-amine
CID 173765930
tert-butyl-[[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-(3-fluorophenyl)methyl]amino]-oxidosulfanium
CID 176283686
1-[4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-amine
CID 84687584
1-[4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-amine
CID 84687585

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate?
The IUPAC name of methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate (CID 155718546) is methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate.
What is the SMILES notation for methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate?
The canonical SMILES for methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate is CO/C(=N\C(=C(C)C)c1cccc(F)c1)C(N)C(C)C.
What is the InChIKey of methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate?
The InChIKey is ZPKDQTZZUAIBLB-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-10(2)14(18)16(20-5)19-15(11(3)4)12-7-6-8-13(17)9-12/h6-10,14H,18H2,1-5H3/b19-16-.
What are the key properties of methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate?
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate has a molecular weight of 278.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate is sourced from PubChem (CID 155718546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).