3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide

C19H23BrN2O2 — CID 59730206

IUPAC3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2Br)cc1
InChIInChI=1S/C19H23BrN2O2/c1-13(2)9-10-22-12-14-3-6-16(7-4-14)24-18-8-5-15(19(21)23)11-17(18)20/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23)
InChIKeyNRBWSFBXTHROPI-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.48
Rot. Bonds8

About 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide

3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide (PubChem CID 59730206) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide.

Molecular Properties

Compound Name3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
PubChem CID59730206
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2Br)cc1
InChIInChI=1S/C19H23BrN2O2/c1-13(2)9-10-22-12-14-3-6-16(7-4-14)24-18-8-5-15(19(21)23)11-17(18)20/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23)
InChIKeyNRBWSFBXTHROPI-UHFFFAOYSA-N
XLogP4.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
3-fluoro-N-methyl-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 70876564
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
CID 161325943
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
CID 59027099
4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 24946250
4-[2-chloro-4-(ethylaminomethyl)phenoxy]benzamide
CID 81152006
3-fluoro-4-[4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]benzamide
CID 59729908

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The IUPAC name of 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide (CID 59730206) is 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide.
What is the SMILES notation for 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The canonical SMILES for 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide is CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The InChIKey is NRBWSFBXTHROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-13(2)9-10-22-12-14-3-6-16(7-4-14)24-18-8-5-15(19(21)23)11-17(18)20/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23).
What are the key properties of 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide has a molecular weight of 391.31 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide is sourced from PubChem (CID 59730206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).