N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

C23H31BrN2O3 — CID 60590154

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCCOc1c(Br)cc(CNCC(c2ccc(OC)cc2)N2CCCC2)cc1OC
InChIInChI=1S/C23H31BrN2O3/c1-4-29-23-20(24)13-17(14-22(23)28-3)15-25-16-21(26-11-5-6-12-26)18-7-9-19(27-2)10-8-18/h7-10,13-14,21,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyCKOBMJRWKRDXKD-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.79
Rot. Bonds10

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (PubChem CID 60590154) has the molecular formula C23H31BrN2O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
PubChem CID60590154
Molecular FormulaC23H31BrN2O3
Molecular Weight463.42 g/mol
Exact Mass462.15
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCCOc1c(Br)cc(CNCC(c2ccc(OC)cc2)N2CCCC2)cc1OC
InChIInChI=1S/C23H31BrN2O3/c1-4-29-23-20(24)13-17(14-22(23)28-3)15-25-16-21(26-11-5-6-12-26)18-7-9-19(27-2)10-8-18/h7-10,13-14,21,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyCKOBMJRWKRDXKD-UHFFFAOYSA-N
XLogP4.79
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 32555677
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 32668029
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
2-(4-methoxyphenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 47030410
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 55387516
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (CID 60590154) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is CCOc1c(Br)cc(CNCC(c2ccc(OC)cc2)N2CCCC2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is CKOBMJRWKRDXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O3/c1-4-29-23-20(24)13-17(14-22(23)28-3)15-25-16-21(26-11-5-6-12-26)18-7-9-19(27-2)10-8-18/h7-10,13-14,21,25H,4-6,11-12,15-16H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 463.42 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 60590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).