1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride

C14H21ClN2O — CID 119482522

IUPAC1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(CCC(=O)N2CCC(N)C2)cc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-11-2-4-12(5-3-11)6-7-14(17)16-9-8-13(15)10-16;/h2-5,13H,6-10,15H2,1H3;1H
InChIKeyVWYKHMODSWIJKZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP1.91
Rot. Bonds3

About 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride

1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride (PubChem CID 119482522) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
PubChem CID119482522
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(CCC(=O)N2CCC(N)C2)cc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-11-2-4-12(5-3-11)6-7-14(17)16-9-8-13(15)10-16;/h2-5,13H,6-10,15H2,1H3;1H
InChIKeyVWYKHMODSWIJKZ-UHFFFAOYSA-N
XLogP1.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one;hydrochloride
CID 119374555
1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
1-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119559786
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride (CID 119482522) is 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride is Cc1ccc(CCC(=O)N2CCC(N)C2)cc1.Cl.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is VWYKHMODSWIJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-11-2-4-12(5-3-11)6-7-14(17)16-9-8-13(15)10-16;/h2-5,13H,6-10,15H2,1H3;1H.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride?
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).