1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone

C14H19BrN2O2 — CID 124611576

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C14H19BrN2O2/c1-19-13-3-2-12(15)6-11(13)7-14(18)17-5-4-10(8-16)9-17/h2-3,6,10H,4-5,7-9,16H2,1H3/t10-/m0/s1
InChIKeyBKKSQZHZVFXRFJ-JTQLQIEISA-N
MW327.22 g/mol
LogP1.81
Rot. Bonds4

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone (PubChem CID 124611576) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
PubChem CID124611576
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C14H19BrN2O2/c1-19-13-3-2-12(15)6-11(13)7-14(18)17-5-4-10(8-16)9-17/h2-3,6,10H,4-5,7-9,16H2,1H3/t10-/m0/s1
InChIKeyBKKSQZHZVFXRFJ-JTQLQIEISA-N
XLogP1.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974
N-(2-aminoethyl)-1-[2-(5-bromo-2-methoxyphenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480672
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
2-(5-acetyl-2-methoxyphenyl)-1-(3-aminopiperidin-1-yl)ethanone
CID 119377136
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124611306
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone (CID 124611576) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone is COc1ccc(Br)cc1CC(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The InChIKey is BKKSQZHZVFXRFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-13-3-2-12(15)6-11(13)7-14(18)17-5-4-10(8-16)9-17/h2-3,6,10H,4-5,7-9,16H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.81, 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-(5-bromo-2-methoxyphenyl)ethanone is sourced from PubChem (CID 124611576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).