1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride

C26H29ClN2O — CID 120746010

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C26H28N2O.ClH/c27-17-23-18-28(19-25(23)22-14-8-3-9-15-22)26(29)16-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21;/h1-15,23-25H,16-19,27H2;1H/t23-,25+;/m1./s1
InChIKeyIIBLKKOSQCDEJB-BUDDBBPTSA-N
MW420.98 g/mol
LogP4.83
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride (PubChem CID 120746010) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
PubChem CID120746010
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C26H28N2O.ClH/c27-17-23-18-28(19-25(23)22-14-8-3-9-15-22)26(29)16-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21;/h1-15,23-25H,16-19,27H2;1H/t23-,25+;/m1./s1
InChIKeyIIBLKKOSQCDEJB-BUDDBBPTSA-N
XLogP4.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 120742355
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120741994
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
CID 120744032
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 120744624
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride (CID 120746010) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride?
The InChIKey is IIBLKKOSQCDEJB-BUDDBBPTSA-N. The full InChI is InChI=1S/C26H28N2O.ClH/c27-17-23-18-28(19-25(23)22-14-8-3-9-15-22)26(29)16-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21;/h1-15,23-25H,16-19,27H2;1H/t23-,25+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120746010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).