1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone

C15H22N2O2 — CID 124611763

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CC[C@@H](CN)C2)c1
InChIInChI=1S/C15H22N2O2/c1-11-3-4-12(2)14(7-11)19-10-15(18)17-6-5-13(8-16)9-17/h3-4,7,13H,5-6,8-10,16H2,1-2H3/t13-/m0/s1
InChIKeyCVWAQRLRGJPJND-ZDUSSCGKSA-N
MW262.35 g/mol
LogP1.49
Rot. Bonds4

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (PubChem CID 124611763) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
PubChem CID124611763
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CC[C@@H](CN)C2)c1
InChIInChI=1S/C15H22N2O2/c1-11-3-4-12(2)14(7-11)19-10-15(18)17-6-5-13(8-16)9-17/h3-4,7,13H,5-6,8-10,16H2,1-2H3/t13-/m0/s1
InChIKeyCVWAQRLRGJPJND-ZDUSSCGKSA-N
XLogP1.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
1-(3-aminopyrrolidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119482915
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (CID 124611763) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CC[C@@H](CN)C2)c1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The InChIKey is CVWAQRLRGJPJND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-3-4-12(2)14(7-11)19-10-15(18)17-6-5-13(8-16)9-17/h3-4,7,13H,5-6,8-10,16H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 124611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).