1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one

C16H24N2O2 — CID 124611665

IUPAC1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CC[C@H](CN)C2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-3-4-15(13(2)9-12)20-8-6-16(19)18-7-5-14(10-17)11-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3/t14-/m1/s1
InChIKeyCYOPXXLLBQXUGE-CQSZACIVSA-N
MW276.38 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one (PubChem CID 124611665) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
PubChem CID124611665
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CC[C@H](CN)C2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-3-4-15(13(2)9-12)20-8-6-16(19)18-7-5-14(10-17)11-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3/t14-/m1/s1
InChIKeyCYOPXXLLBQXUGE-CQSZACIVSA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124611243
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119519131
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one (CID 124611665) is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CC[C@H](CN)C2)c(C)c1.
What is the InChIKey of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The InChIKey is CYOPXXLLBQXUGE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-3-4-15(13(2)9-12)20-8-6-16(19)18-7-5-14(10-17)11-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 124611665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).