3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide

C13H18BrNO2 — CID 61025993

IUPAC3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-5-9(2)15(3)13(16)10-6-7-12(17-4)11(14)8-10/h6-9H,5H2,1-4H3
InChIKeyWOYMJATUHFHPGB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.33
Rot. Bonds4

About 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide

3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide (PubChem CID 61025993) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
PubChem CID61025993
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-5-9(2)15(3)13(16)10-6-7-12(17-4)11(14)8-10/h6-9H,5H2,1-4H3
InChIKeyWOYMJATUHFHPGB-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
CID 113254689
3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
CID 61093398
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
CID 54856700
N-(2-amino-2-oxoethyl)-3-bromo-4-methoxy-N-methylbenzamide
CID 47210346
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
N-(1-aminopropan-2-yl)-3,4-dimethoxy-N-methylbenzamide
CID 112701397
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide (CID 61025993) is 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide is CCC(C)N(C)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide?
The InChIKey is WOYMJATUHFHPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-5-9(2)15(3)13(16)10-6-7-12(17-4)11(14)8-10/h6-9H,5H2,1-4H3.
What are the key properties of 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide?
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 61025993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).