1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride

C22H29ClN2O — CID 120809772

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C22H28N2O.ClH/c1-22(16-23)12-13-24(17-22)21(25)15-20(19-10-6-3-7-11-19)14-18-8-4-2-5-9-18;/h2-11,20H,12-17,23H2,1H3;1H
InChIKeyCDELYUATBAWWMM-UHFFFAOYSA-N
MW372.94 g/mol
LogP4.02
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride (PubChem CID 120809772) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
PubChem CID120809772
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C22H28N2O.ClH/c1-22(16-23)12-13-24(17-22)21(25)15-20(19-10-6-3-7-11-19)14-18-8-4-2-5-9-18;/h2-11,20H,12-17,23H2,1H3;1H
InChIKeyCDELYUATBAWWMM-UHFFFAOYSA-N
XLogP4.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257616
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
CID 120809941
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 120810189
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120808790
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 120803920
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 119951631
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride (CID 120809772) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride is CC1(CN)CCN(C(=O)CC(Cc2ccccc2)c2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride?
The InChIKey is CDELYUATBAWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.ClH/c1-22(16-23)12-13-24(17-22)21(25)15-20(19-10-6-3-7-11-19)14-18-8-4-2-5-9-18;/h2-11,20H,12-17,23H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride has a molecular weight of 372.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride is sourced from PubChem (CID 120809772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).