N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C23H31BrN2O2 — CID 51986261

IUPACN-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OCc2cccc(C)c2)c(OC)c1
InChIInChI=1S/C23H31BrN2O2/c1-4-26-10-6-9-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-8-5-7-17(2)11-18/h5,7-8,11-13,20,25H,4,6,9-10,14-16H2,1-3H3/t20-/m0/s1
InChIKeyNTKFPLRANIXYBC-FQEVSTJZSA-N
MW447.42 g/mol
LogP4.92
Rot. Bonds9

About N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51986261) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51986261
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC NameN-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OCc2cccc(C)c2)c(OC)c1
InChIInChI=1S/C23H31BrN2O2/c1-4-26-10-6-9-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-8-5-7-17(2)11-18/h5,7-8,11-13,20,25H,4,6,9-10,14-16H2,1-3H3/t20-/m0/s1
InChIKeyNTKFPLRANIXYBC-FQEVSTJZSA-N
XLogP4.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51986497
2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51986320
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51985959
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
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
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51627790
1-(1-ethylpyrrolidin-2-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 17213676

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51986261) is N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@H]1CNCc1cc(Br)c(OCc2cccc(C)c2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is NTKFPLRANIXYBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c1-4-26-10-6-9-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-8-5-7-17(2)11-18/h5,7-8,11-13,20,25H,4,6,9-10,14-16H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 447.42 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51986261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).