(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine

C19H23BrN2O2 — CID 120760275

IUPAC(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1OC
InChIInChI=1S/C19H23BrN2O2/c1-23-17-9-8-14(18(20)19(17)24-2)10-22-11-15(16(21)12-22)13-6-4-3-5-7-13/h3-9,15-16H,10-12,21H2,1-2H3/t15-,16+/m0/s1
InChIKeyIOIIGXZURZPVPK-JKSUJKDBSA-N
MW391.31 g/mol
LogP3.39
Rot. Bonds5

About (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120760275) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120760275
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1OC
InChIInChI=1S/C19H23BrN2O2/c1-23-17-9-8-14(18(20)19(17)24-2)10-22-11-15(16(21)12-22)13-6-4-3-5-7-13/h3-9,15-16H,10-12,21H2,1-2H3/t15-,16+/m0/s1
InChIKeyIOIIGXZURZPVPK-JKSUJKDBSA-N
XLogP3.39
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 120769853
(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-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-[(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-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
[1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 111442612

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine (CID 120760275) is (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine is COc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(Br)c1OC.
What is the InChIKey of (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is IOIIGXZURZPVPK-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-23-17-9-8-14(18(20)19(17)24-2)10-22-11-15(16(21)12-22)13-6-4-3-5-7-13/h3-9,15-16H,10-12,21H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 391.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120760275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).