1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone

C17H27N3O — CID 120742297

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H27N3O/c1-3-9-19(2)13-17(21)20-11-15(10-18)16(12-20)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13,18H2,1-2H3/t15-,16+/m1/s1
InChIKeyTVNLTOFNERRQQN-CVEARBPZSA-N
MW289.42 g/mol
LogP1.53
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone (PubChem CID 120742297) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
PubChem CID120742297
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H27N3O/c1-3-9-19(2)13-17(21)20-11-15(10-18)16(12-20)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13,18H2,1-2H3/t15-,16+/m1/s1
InChIKeyTVNLTOFNERRQQN-CVEARBPZSA-N
XLogP1.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378
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]-2-propoxyethanone;hydrochloride
CID 120742989
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 120744714
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 120742801
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
CID 120741734

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone (CID 120742297) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone is CCCN(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone?
The InChIKey is TVNLTOFNERRQQN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-9-19(2)13-17(21)20-11-15(10-18)16(12-20)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13,18H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone has a molecular weight of 289.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone is sourced from PubChem (CID 120742297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).