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

C21H26BrClN2O — CID 51628474

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H26BrClN2O/c1-2-25-11-3-4-19(25)14-24-13-17-7-10-21(20(22)12-17)26-15-16-5-8-18(23)9-6-16/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m0/s1
InChIKeyBANBPNNLXARKHO-IBGZPJMESA-N
MW437.81 g/mol
LogP5.26
Rot. Bonds8

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51628474) has the molecular formula C21H26BrClN2O and a molecular weight of 437.81 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51628474
Molecular FormulaC21H26BrClN2O
Molecular Weight437.81 g/mol
Exact Mass436.09
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H26BrClN2O/c1-2-25-11-3-4-19(25)14-24-13-17-7-10-21(20(22)12-17)26-15-16-5-8-18(23)9-6-16/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m0/s1
InChIKeyBANBPNNLXARKHO-IBGZPJMESA-N
XLogP5.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241418
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986945
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986460

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51628474) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is BANBPNNLXARKHO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26BrClN2O/c1-2-25-11-3-4-19(25)14-24-13-17-7-10-21(20(22)12-17)26-15-16-5-8-18(23)9-6-16/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 437.81 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51628474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).