3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride

C18H22BrClN2O2 — CID 120769853

IUPAC3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1O.Cl
InChIInChI=1S/C18H21BrN2O2.ClH/c1-23-16-8-7-13(17(19)18(16)22)9-21-10-14(15(20)11-21)12-5-3-2-4-6-12;/h2-8,14-15,22H,9-11,20H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyRSQBUVAFTUMLNF-LDXVYITESA-N
MW413.74 g/mol
LogP3.51
Rot. Bonds4

About 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride

3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride (PubChem CID 120769853) has the molecular formula C18H22BrClN2O2 and a molecular weight of 413.74 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
PubChem CID120769853
Molecular FormulaC18H22BrClN2O2
Molecular Weight413.74 g/mol
Exact Mass412.06
IUPAC Name3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1O.Cl
InChIInChI=1S/C18H21BrN2O2.ClH/c1-23-16-8-7-13(17(19)18(16)22)9-21-10-14(15(20)11-21)12-5-3-2-4-6-12;/h2-8,14-15,22H,9-11,20H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyRSQBUVAFTUMLNF-LDXVYITESA-N
XLogP3.51
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770160
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770498
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride (CID 120769853) is 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride is COc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1O.Cl.
What is the InChIKey of 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is RSQBUVAFTUMLNF-LDXVYITESA-N. The full InChI is InChI=1S/C18H21BrN2O2.ClH/c1-23-16-8-7-13(17(19)18(16)22)9-21-10-14(15(20)11-21)12-5-3-2-4-6-12;/h2-8,14-15,22H,9-11,20H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride?
3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 413.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 120769853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).