N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

C15H22Br2N2O — CID 51627828

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C15H22Br2N2O/c1-3-19-6-4-5-13(19)10-18-9-11-7-12(16)8-14(17)15(11)20-2/h7-8,13,18H,3-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyPAGNYURFLOIOPZ-CYBMUJFWSA-N
MW406.16 g/mol
LogP3.79
Rot. Bonds6

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51627828) has the molecular formula C15H22Br2N2O and a molecular weight of 406.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51627828
Molecular FormulaC15H22Br2N2O
Molecular Weight406.16 g/mol
Exact Mass404.01
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C15H22Br2N2O/c1-3-19-6-4-5-13(19)10-18-9-11-7-12(16)8-14(17)15(11)20-2/h7-8,13,18H,3-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyPAGNYURFLOIOPZ-CYBMUJFWSA-N
XLogP3.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241963
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213687
N-[(2,3-dimethoxy-5-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 18714488
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538959
N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51985959
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43199275
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 2989893
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61209102
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
4-chloro-2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-6-methoxyphenol
CID 104645968
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (CID 51627828) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@@H]1CNCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is PAGNYURFLOIOPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22Br2N2O/c1-3-19-6-4-5-13(19)10-18-9-11-7-12(16)8-14(17)15(11)20-2/h7-8,13,18H,3-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 406.16 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51627828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).