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

C15H23ClN2O2 — CID 119486723

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)COCCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2.ClH/c16-10-14-6-8-17(11-14)15(18)12-19-9-7-13-4-2-1-3-5-13;/h1-5,14H,6-12,16H2;1H
InChIKeyPVDOGWMSHIBAJI-UHFFFAOYSA-N
MW298.81 g/mol
LogP1.47
Rot. Bonds6

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride (PubChem CID 119486723) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
PubChem CID119486723
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)COCCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2.ClH/c16-10-14-6-8-17(11-14)15(18)12-19-9-7-13-4-2-1-3-5-13;/h1-5,14H,6-12,16H2;1H
InChIKeyPVDOGWMSHIBAJI-UHFFFAOYSA-N
XLogP1.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-phenoxyethoxy)ethanone;hydrochloride
CID 119483479
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 120746836
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride (CID 119486723) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride is Cl.NCC1CCN(C(=O)COCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride?
The InChIKey is PVDOGWMSHIBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c16-10-14-6-8-17(11-14)15(18)12-19-9-7-13-4-2-1-3-5-13;/h1-5,14H,6-12,16H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride is sourced from PubChem (CID 119486723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).