2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone

C17H25N3O — CID 63591390

IUPAC2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
SMILESNCc1ccc(CC(=O)N2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C17H25N3O/c18-12-15-5-3-14(4-6-15)11-17(21)20-10-7-16(13-20)19-8-1-2-9-19/h3-6,16H,1-2,7-13,18H2
InChIKeyJMPHIRGCVKMMJF-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.38
Rot. Bonds4

About 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone

2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 63591390) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
PubChem CID63591390
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
SMILESNCc1ccc(CC(=O)N2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C17H25N3O/c18-12-15-5-3-14(4-6-15)11-17(21)20-10-7-16(13-20)19-8-1-2-9-19/h3-6,16H,1-2,7-13,18H2
InChIKeyJMPHIRGCVKMMJF-UHFFFAOYSA-N
XLogP1.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
2-[4-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 63590667
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119877838
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone (CID 63591390) is 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone is NCc1ccc(CC(=O)N2CCC(N3CCCC3)C2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is JMPHIRGCVKMMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-12-15-5-3-14(4-6-15)11-17(21)20-10-7-16(13-20)19-8-1-2-9-19/h3-6,16H,1-2,7-13,18H2.
What are the key properties of 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 63591390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).