N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide

C14H20BrNO2 — CID 49172929

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CC(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)8-13(17)16-9-10-7-11(15)5-6-12(10)18-4/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyJGJIUJZDXUXBNH-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.51
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 49172929) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
PubChem CID49172929
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CC(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)8-13(17)16-9-10-7-11(15)5-6-12(10)18-4/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyJGJIUJZDXUXBNH-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115154641
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 110783154
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbutanamide
CID 115154960
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide (CID 49172929) is N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide is COc1ccc(Br)cc1CNC(=O)CC(C)(C)C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is JGJIUJZDXUXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)8-13(17)16-9-10-7-11(15)5-6-12(10)18-4/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 314.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 49172929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).