(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

C21H27BrN2O2 — CID 32668029

IUPAC(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1ccc(CNC[C@@H](c2ccccc2OC)N2CCCC2)cc1Br
InChIInChI=1S/C21H27BrN2O2/c1-25-20-8-4-3-7-17(20)19(24-11-5-6-12-24)15-23-14-16-9-10-21(26-2)18(22)13-16/h3-4,7-10,13,19,23H,5-6,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyNIMKXOGZDYALOX-IBGZPJMESA-N
MW419.36 g/mol
LogP4.39
Rot. Bonds8

About (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (PubChem CID 32668029) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
PubChem CID32668029
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1ccc(CNC[C@@H](c2ccccc2OC)N2CCCC2)cc1Br
InChIInChI=1S/C21H27BrN2O2/c1-25-20-8-4-3-7-17(20)19(24-11-5-6-12-24)15-23-14-16-9-10-21(26-2)18(22)13-16/h3-4,7-10,13,19,23H,5-6,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyNIMKXOGZDYALOX-IBGZPJMESA-N
XLogP4.39
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030485
(2R)-2-(2-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 30732412
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
2-bromo-4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 24686009
5-bromo-2-methoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017257
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 60590154
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanamine
CID 110826529
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (CID 32668029) is (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is COc1ccc(CNC[C@@H](c2ccccc2OC)N2CCCC2)cc1Br.
What is the InChIKey of (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is NIMKXOGZDYALOX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-25-20-8-4-3-7-17(20)19(24-11-5-6-12-24)15-23-14-16-9-10-21(26-2)18(22)13-16/h3-4,7-10,13,19,23H,5-6,11-12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 419.36 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 32668029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).