[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone

C16H24N2O3 — CID 119484172

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1cccc(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C16H24N2O3/c1-20-8-3-9-21-15-5-2-4-14(10-15)16(19)18-7-6-13(11-17)12-18/h2,4-5,10,13H,3,6-9,11-12,17H2,1H3
InChIKeyMYGQBPBIHKJFJW-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.52
Rot. Bonds7

About [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone (PubChem CID 119484172) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
PubChem CID119484172
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1cccc(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C16H24N2O3/c1-20-8-3-9-21-15-5-2-4-14(10-15)16(19)18-7-6-13(11-17)12-18/h2,4-5,10,13H,3,6-9,11-12,17H2,1H3
InChIKeyMYGQBPBIHKJFJW-UHFFFAOYSA-N
XLogP1.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 126818930
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-phenylethoxy)phenyl]methanone
CID 125448030
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
[3-(2-aminoethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone;hydrochloride
CID 120727696

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone (CID 119484172) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone is COCCCOc1cccc(C(=O)N2CCC(CN)C2)c1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone?
The InChIKey is MYGQBPBIHKJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-8-3-9-21-15-5-2-4-14(10-15)16(19)18-7-6-13(11-17)12-18/h2,4-5,10,13H,3,6-9,11-12,17H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone has a molecular weight of 292.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone is sourced from PubChem (CID 119484172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).