3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide

C15H23BrN2O2 — CID 63058356

IUPAC3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
SMILESCC(COc1ccc(Br)cc1CNC(C)(C)C)C(N)=O
InChIInChI=1S/C15H23BrN2O2/c1-10(14(17)19)9-20-13-6-5-12(16)7-11(13)8-18-15(2,3)4/h5-7,10,18H,8-9H2,1-4H3,(H2,17,19)
InChIKeyKRTUYHMXCRBSEJ-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.84
Rot. Bonds6

About 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide

3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide (PubChem CID 63058356) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
PubChem CID63058356
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
SMILESCC(COc1ccc(Br)cc1CNC(C)(C)C)C(N)=O
InChIInChI=1S/C15H23BrN2O2/c1-10(14(17)19)9-20-13-6-5-12(16)7-11(13)8-18-15(2,3)4/h5-7,10,18H,8-9H2,1-4H3,(H2,17,19)
InChIKeyKRTUYHMXCRBSEJ-UHFFFAOYSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63055987
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]-2-methylpropanamide
CID 63057958
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-2-ol
CID 63326862
3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63901635
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 43277599

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide?
The IUPAC name of 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide (CID 63058356) is 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide.
What is the SMILES notation for 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide?
The canonical SMILES for 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide is CC(COc1ccc(Br)cc1CNC(C)(C)C)C(N)=O.
What is the InChIKey of 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide?
The InChIKey is KRTUYHMXCRBSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10(14(17)19)9-20-13-6-5-12(16)7-11(13)8-18-15(2,3)4/h5-7,10,18H,8-9H2,1-4H3,(H2,17,19).
What are the key properties of 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide?
3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide has a molecular weight of 343.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide is sourced from PubChem (CID 63058356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).