1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride

C15H23ClN2O3 — CID 119483479

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)COCCOc2ccccc2)C1
InChIInChI=1S/C15H22N2O3.ClH/c16-10-13-6-7-17(11-13)15(18)12-19-8-9-20-14-4-2-1-3-5-14;/h1-5,13H,6-12,16H2;1H
InChIKeyKWBQSTOYDUQIQK-UHFFFAOYSA-N
MW314.81 g/mol
LogP1.31
Rot. Bonds7

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride (PubChem CID 119483479) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
PubChem CID119483479
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)COCCOc2ccccc2)C1
InChIInChI=1S/C15H22N2O3.ClH/c16-10-13-6-7-17(11-13)15(18)12-19-8-9-20-14-4-2-1-3-5-14;/h1-5,13H,6-12,16H2;1H
InChIKeyKWBQSTOYDUQIQK-UHFFFAOYSA-N
XLogP1.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.31
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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 119486723
1-[2-(2-phenoxyethoxy)acetyl]piperidine-4-carboxylic acid
CID 119166059
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119483773
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride (CID 119483479) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride is Cl.NCC1CCN(C(=O)COCCOc2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride?
The InChIKey is KWBQSTOYDUQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c16-10-13-6-7-17(11-13)15(18)12-19-8-9-20-14-4-2-1-3-5-14;/h1-5,13H,6-12,16H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride is sourced from PubChem (CID 119483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).