1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone

C16H24N2O2 — CID 124611306

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccccc1CC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)20-15-6-4-3-5-14(15)9-16(19)18-8-7-13(10-17)11-18/h3-6,12-13H,7-11,17H2,1-2H3/t13-/m0/s1
InChIKeyLEWGQLZEWTUHDY-ZDUSSCGKSA-N
MW276.38 g/mol
LogP1.82
Rot. Bonds5

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone (PubChem CID 124611306) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
PubChem CID124611306
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccccc1CC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)20-15-6-4-3-5-14(15)9-16(19)18-8-7-13(10-17)11-18/h3-6,12-13H,7-11,17H2,1-2H3/t13-/m0/s1
InChIKeyLEWGQLZEWTUHDY-ZDUSSCGKSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 119934244
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124574868
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 146132579
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 95314197
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone (CID 124611306) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccccc1CC(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone?
The InChIKey is LEWGQLZEWTUHDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)20-15-6-4-3-5-14(15)9-16(19)18-8-7-13(10-17)11-18/h3-6,12-13H,7-11,17H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.82, 5 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-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 124611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).