2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone

C15H22FN3O — CID 64770262

IUPAC2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1cc(F)ccc1CN
InChIInChI=1S/C15H22FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-13-8-14(16)5-4-12(13)9-17/h4-5,8H,2-3,6-7,9-11,17H2,1H3
InChIKeyASCKWURCDUCKPB-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.34
Rot. Bonds5

About 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 64770262) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID64770262
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1cc(F)ccc1CN
InChIInChI=1S/C15H22FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-13-8-14(16)5-4-12(13)9-17/h4-5,8H,2-3,6-7,9-11,17H2,1H3
InChIKeyASCKWURCDUCKPB-UHFFFAOYSA-N
XLogP1.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 64770089
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63289590
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 64770262) is 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)Cc1cc(F)ccc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is ASCKWURCDUCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-13-8-14(16)5-4-12(13)9-17/h4-5,8H,2-3,6-7,9-11,17H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 279.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 64770262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).