N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide

C13H18BrNO2 — CID 60628279

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO2/c1-4-5-13(16)15(2)9-10-8-11(14)6-7-12(10)17-3/h6-8H,4-5,9H2,1-3H3
InChIKeyUIVKWOICLRTIKP-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.22
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 60628279) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID60628279
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO2/c1-4-5-13(16)15(2)9-10-8-11(14)6-7-12(10)17-3/h6-8H,4-5,9H2,1-3H3
InChIKeyUIVKWOICLRTIKP-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
CID 115139416
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylpentanamide
CID 60936876
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide (CID 60628279) is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide is CCCC(=O)N(C)Cc1cc(Br)ccc1OC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is UIVKWOICLRTIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-5-13(16)15(2)9-10-8-11(14)6-7-12(10)17-3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 300.20 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 60628279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).