[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

C13H17FN2O2 — CID 113265524

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CN)C2)c(F)c1
InChIInChI=1S/C13H17FN2O2/c1-18-10-2-3-11(12(14)6-10)13(17)16-5-4-9(7-15)8-16/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyZUQIEVNYKXMRDS-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.26
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (PubChem CID 113265524) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
PubChem CID113265524
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CN)C2)c(F)c1
InChIInChI=1S/C13H17FN2O2/c1-18-10-2-3-11(12(14)6-10)13(17)16-5-4-9(7-15)8-16/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyZUQIEVNYKXMRDS-UHFFFAOYSA-N
XLogP1.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(2-fluoro-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 103804906
[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469644
(2-fluoro-4-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677558
[3-(aminomethyl)pyrrolidin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 119483302
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119486781
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 125447813
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (CID 113265524) is [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(CN)C2)c(F)c1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The InChIKey is ZUQIEVNYKXMRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-10-2-3-11(12(14)6-10)13(17)16-5-4-9(7-15)8-16/h2-3,6,9H,4-5,7-8,15H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone has a molecular weight of 252.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 113265524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).