[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride

C13H18BrClN2O2 — CID 120806998

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(Br)ccc2O)C1.Cl
InChIInChI=1S/C13H17BrN2O2.ClH/c1-13(7-15)4-5-16(8-13)12(18)10-6-9(14)2-3-11(10)17;/h2-3,6,17H,4-5,7-8,15H2,1H3;1H
InChIKeyBBFFXEAUHBCUSR-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.39
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride (PubChem CID 120806998) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
PubChem CID120806998
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(Br)ccc2O)C1.Cl
InChIInChI=1S/C13H17BrN2O2.ClH/c1-13(7-15)4-5-16(8-13)12(18)10-6-9(14)2-3-11(10)17;/h2-3,6,17H,4-5,7-8,15H2,1H3;1H
InChIKeyBBFFXEAUHBCUSR-UHFFFAOYSA-N
XLogP2.39
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
(5-bromo-2-hydroxyphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 86981386
1-(5-bromo-2-hydroxybenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107730102
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120807398
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120806462
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-3-methylfuran-2-yl)methanone
CID 120810041
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120810277

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride (CID 120806998) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2cc(Br)ccc2O)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride?
The InChIKey is BBFFXEAUHBCUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2.ClH/c1-13(7-15)4-5-16(8-13)12(18)10-6-9(14)2-3-11(10)17;/h2-3,6,17H,4-5,7-8,15H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride has a molecular weight of 349.66 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120806998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).