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

C14H21BrN2O2 — CID 63063890

IUPAC3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
SMILESCC(C)(C)NCc1ccc(OCCC(N)=O)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)17-9-10-4-5-12(11(15)8-10)19-7-6-13(16)18/h4-5,8,17H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyPIIUVHOFVQEDRP-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.59
Rot. Bonds6

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

3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide (PubChem CID 63063890) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide.

Molecular Properties

Compound Name3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
PubChem CID63063890
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
SMILESCC(C)(C)NCc1ccc(OCCC(N)=O)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)17-9-10-4-5-12(11(15)8-10)19-7-6-13(16)18/h4-5,8,17H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyPIIUVHOFVQEDRP-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
methyl 3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propanoate
CID 63950315

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide?
The IUPAC name of 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide (CID 63063890) is 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide.
What is the SMILES notation for 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide?
The canonical SMILES for 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide is CC(C)(C)NCc1ccc(OCCC(N)=O)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide?
The InChIKey is PIIUVHOFVQEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-14(2,3)17-9-10-4-5-12(11(15)8-10)19-7-6-13(16)18/h4-5,8,17H,6-7,9H2,1-3H3,(H2,16,18).
What are the key properties of 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide?
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide has a molecular weight of 329.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide is sourced from PubChem (CID 63063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).