tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate

C16H22FN3O2 — CID 90745993

IUPACtert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCNCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-8-7-19-14(20)11-5-6-12(10-18-4)13(17)9-11/h5-6,9,18H,7-8,10H2,1-4H3
InChIKeyVNWGYFDRCPXDMT-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 90745993) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID90745993
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCNCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-8-7-19-14(20)11-5-6-12(10-18-4)13(17)9-11/h5-6,9,18H,7-8,10H2,1-4H3
InChIKeyVNWGYFDRCPXDMT-UHFFFAOYSA-N
XLogP2.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Boc-aminomethylbenzamidine
CID 4228091
tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate
CID 71814999
tert-butyl (4R)-2-phenyl-4-(trifluoromethyl)-4,5-dihydroimidazole-1-carboxylate
CID 53328284
tert-butyl 4-[(E)-C-phenyl-N-(trifluoromethyl)carbonimidoyl]piperazine-1-carboxylate
CID 176438508
N-butyl-2-[3-(4-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 3228079
2-(3,4-Difluorophenyl)-4,5-dihydroimidazole-1-carboxylic acid
CID 22729449
Ethyl 2-(2,6-difluorophenyl)-4,5-dihydroimidazole-1-carboxylate
CID 54205901
tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393109
tert-butyl 4-[(E)-C-(2,5-difluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 59252321
tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
CID 59252334
tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 59598532
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate
CID 59988264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 90745993) is tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate is CNCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is VNWGYFDRCPXDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-8-7-19-14(20)11-5-6-12(10-18-4)13(17)9-11/h5-6,9,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-(methylaminomethyl)phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 90745993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).