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

C13H17FN2O2 — CID 81284200

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CN)C2)ccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12-6-10(2-3-11(12)14)13(17)16-5-4-9(7-15)8-16/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyNULLWXRAEXAAAR-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.26
Rot. Bonds3

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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 81284200) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID81284200
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CN)C2)ccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12-6-10(2-3-11(12)14)13(17)16-5-4-9(7-15)8-16/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyNULLWXRAEXAAAR-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

[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
[4-(ethylamino)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81283284
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 81284200) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CN)C2)ccc1F.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is NULLWXRAEXAAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-12-6-10(2-3-11(12)14)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]-(4-fluoro-3-methoxyphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-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]-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 81284200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).