(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

C15H23N3O — CID 124611587

IUPAC(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)[C@H](C(=O)N1CC[C@@H](CN)C1)c1ccccc1
InChIInChI=1S/C15H23N3O/c1-17(2)14(13-6-4-3-5-7-13)15(19)18-9-8-12(10-16)11-18/h3-7,12,14H,8-11,16H2,1-2H3/t12-,14-/m0/s1
InChIKeyLDNNGYPSMAVLIK-JSGCOSHPSA-N
MW261.37 g/mol
LogP1.10
Rot. Bonds4

About (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 124611587) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
PubChem CID124611587
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)[C@H](C(=O)N1CC[C@@H](CN)C1)c1ccccc1
InChIInChI=1S/C15H23N3O/c1-17(2)14(13-6-4-3-5-7-13)15(19)18-9-8-12(10-16)11-18/h3-7,12,14H,8-11,16H2,1-2H3/t12-,14-/m0/s1
InChIKeyLDNNGYPSMAVLIK-JSGCOSHPSA-N
XLogP1.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
N-(2-aminoethyl)-1-[2-(dimethylamino)-2-phenylacetyl]piperidine-3-carboxamide;dihydrochloride
CID 119480715
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 104899026
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
2-(dimethylamino)-1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2-phenylethanone
CID 110607741
2-(dimethylamino)-1-(3-phenoxypiperidin-1-yl)-2-phenylethanone
CID 110614924
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 124611587) is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The canonical SMILES for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is CN(C)[C@H](C(=O)N1CC[C@@H](CN)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The InChIKey is LDNNGYPSMAVLIK-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H23N3O/c1-17(2)14(13-6-4-3-5-7-13)15(19)18-9-8-12(10-16)11-18/h3-7,12,14H,8-11,16H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 261.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 124611587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).