3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide

C15H22Br2N2O2 — CID 107743056

IUPAC3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCC(C)NCc1cc(Br)c(OCCC(=O)N(C)C)c(Br)c1
InChIInChI=1S/C15H22Br2N2O2/c1-10(2)18-9-11-7-12(16)15(13(17)8-11)21-6-5-14(20)19(3)4/h7-8,10,18H,5-6,9H2,1-4H3
InChIKeyYSMGDEZEURLNAY-UHFFFAOYSA-N
MW422.16 g/mol
LogP3.57
Rot. Bonds7

About 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide

3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide (PubChem CID 107743056) has the molecular formula C15H22Br2N2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
PubChem CID107743056
Molecular FormulaC15H22Br2N2O2
Molecular Weight422.16 g/mol
Exact Mass420.00
IUPAC Name3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCC(C)NCc1cc(Br)c(OCCC(=O)N(C)C)c(Br)c1
InChIInChI=1S/C15H22Br2N2O2/c1-10(2)18-9-11-7-12(16)15(13(17)8-11)21-6-5-14(20)19(3)4/h7-8,10,18H,5-6,9H2,1-4H3
InChIKeyYSMGDEZEURLNAY-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 107742869
N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
CID 107742720
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
3-(2-amino-6-bromo-4-chlorophenoxy)-N,N-dimethylpropanamide
CID 54879248
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide (CID 107743056) is 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide is CC(C)NCc1cc(Br)c(OCCC(=O)N(C)C)c(Br)c1.
What is the InChIKey of 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The InChIKey is YSMGDEZEURLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O2/c1-10(2)18-9-11-7-12(16)15(13(17)8-11)21-6-5-14(20)19(3)4/h7-8,10,18H,5-6,9H2,1-4H3.
What are the key properties of 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide has a molecular weight of 422.16 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 107743056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).