3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide

C13H18BrNO3 — CID 113254689

IUPAC3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CCC(C)O)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(16)6-7-15(2)13(17)10-4-5-12(18-3)11(14)8-10/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyIPGDSAVKQADHQZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.30
Rot. Bonds5

About 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide

3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide (PubChem CID 113254689) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
PubChem CID113254689
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CCC(C)O)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-9(16)6-7-15(2)13(17)10-4-5-12(18-3)11(14)8-10/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyIPGDSAVKQADHQZ-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-N-(3-hydroxybutyl)-3-methoxy-N-methylbenzamide
CID 115673354
N-(2-amino-2-oxoethyl)-3-bromo-4-methoxy-N-methylbenzamide
CID 47210346
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
4-bromo-N-(3-hydroxybutyl)-N-methyl-3-(trifluoromethyl)benzamide
CID 115735357
3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
N-(3-hydroxybutyl)-2,3,4-trimethoxy-N-methylbenzamide
CID 115673465
3-bromo-N-[(2-hydroxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 60978582
3-bromo-4-methoxy-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 24517248
3-hydroxy-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
CID 115993845
3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
CID 54856700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide (CID 113254689) is 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)CCC(C)O)cc1Br.
What is the InChIKey of 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide?
The InChIKey is IPGDSAVKQADHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(16)6-7-15(2)13(17)10-4-5-12(18-3)11(14)8-10/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide?
3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 113254689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).