N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C17H26Br2N2O — CID 51985959

IUPACN-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C17H26Br2N2O/c1-4-21-7-5-6-14(21)11-20-10-13-8-15(18)17(16(19)9-13)22-12(2)3/h8-9,12,14,20H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyNDYWHHYWBHNAJZ-AWEZNQCLSA-N
MW434.22 g/mol
LogP4.57
Rot. Bonds7

About N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51985959) has the molecular formula C17H26Br2N2O and a molecular weight of 434.22 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51985959
Molecular FormulaC17H26Br2N2O
Molecular Weight434.22 g/mol
Exact Mass432.04
IUPAC NameN-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C17H26Br2N2O/c1-4-21-7-5-6-14(21)11-20-10-13-8-15(18)17(16(19)9-13)22-12(2)3/h8-9,12,14,20H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyNDYWHHYWBHNAJZ-AWEZNQCLSA-N
XLogP4.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627828
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241418
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986261
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]methanamine
CID 51985910
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 102536699
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
CID 51627856
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537980

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51985959) is N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@H]1CNCc1cc(Br)c(OC(C)C)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is NDYWHHYWBHNAJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26Br2N2O/c1-4-21-7-5-6-14(21)11-20-10-13-8-15(18)17(16(19)9-13)22-12(2)3/h8-9,12,14,20H,4-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 434.22 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51985959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).