1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one

C18H28N2O2 — CID 120807539

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C18H28N2O2/c1-13(2)15-6-5-7-16(10-15)22-14(3)17(21)20-9-8-18(4,11-19)12-20/h5-7,10,13-14H,8-9,11-12,19H2,1-4H3
InChIKeyHUJYCCBLQRFXBP-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one (PubChem CID 120807539) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
PubChem CID120807539
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C18H28N2O2/c1-13(2)15-6-5-7-16(10-15)22-14(3)17(21)20-9-8-18(4,11-19)12-20/h5-7,10,13-14H,8-9,11-12,19H2,1-4H3
InChIKeyHUJYCCBLQRFXBP-UHFFFAOYSA-N
XLogP2.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 120808423
1-(2,2-dimethylmorpholin-4-yl)-2-(3-propan-2-ylphenoxy)propan-1-one
CID 55796284
2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120809621
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
CID 120804732
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
2-[3-(1-aminoethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 43116396
1-(3-hydroxypiperidin-1-yl)-2-(3-propan-2-ylphenoxy)propan-1-one
CID 110895902
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one (CID 120807539) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one is CC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one?
The InChIKey is HUJYCCBLQRFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)15-6-5-7-16(10-15)22-14(3)17(21)20-9-8-18(4,11-19)12-20/h5-7,10,13-14H,8-9,11-12,19H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 120807539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).