[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride

C17H27Cl2N3O — CID 119486462

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2cccc(CN3CCCC3)c2)C1
InChIInChI=1S/C17H25N3O.2ClH/c18-11-15-6-9-20(13-15)17(21)16-5-3-4-14(10-16)12-19-7-1-2-8-19;;/h3-5,10,15H,1-2,6-9,11-13,18H2;2*1H
InChIKeyOPFNCFHGHYHYOJ-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.55
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 119486462) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID119486462
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2cccc(CN3CCCC3)c2)C1
InChIInChI=1S/C17H25N3O.2ClH/c18-11-15-6-9-20(13-15)17(21)16-5-3-4-14(10-16)12-19-7-1-2-8-19;;/h3-5,10,15H,1-2,6-9,11-13,18H2;2*1H
InChIKeyOPFNCFHGHYHYOJ-UHFFFAOYSA-N
XLogP2.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 125147330
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 120819698
(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119380499
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (CID 119486462) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)c2cccc(CN3CCCC3)c2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is OPFNCFHGHYHYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c18-11-15-6-9-20(13-15)17(21)16-5-3-4-14(10-16)12-19-7-1-2-8-19;;/h3-5,10,15H,1-2,6-9,11-13,18H2;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 2.55, 4 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]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119486462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).