N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C23H30BrClN2O2 — CID 17213798

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H30BrClN2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(24)23(22(13-18)28-4-2)29-16-17-7-9-19(25)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3
InChIKeyGSPGGCJEAMCHDK-UHFFFAOYSA-N
MW481.86 g/mol
LogP5.65
Rot. Bonds10

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 17213798) has the molecular formula C23H30BrClN2O2 and a molecular weight of 481.86 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID17213798
Molecular FormulaC23H30BrClN2O2
Molecular Weight481.86 g/mol
Exact Mass480.12
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H30BrClN2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(24)23(22(13-18)28-4-2)29-16-17-7-9-19(25)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3
InChIKeyGSPGGCJEAMCHDK-UHFFFAOYSA-N
XLogP5.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215987
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986261
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 17213798) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCOc1cc(CNCC2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is GSPGGCJEAMCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(24)23(22(13-18)28-4-2)29-16-17-7-9-19(25)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 481.86 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 17213798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).