2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide

C14H20BrNO3 — CID 112547109

IUPAC2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CBr)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-3-4-7-19-12-6-5-11(8-13(12)18-2)10-16-14(17)9-15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,16,17)
InChIKeyXFGWQTYXPPXKLM-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.89
Rot. Bonds8

About 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide

2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide (PubChem CID 112547109) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
PubChem CID112547109
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CBr)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-3-4-7-19-12-6-5-11(8-13(12)18-2)10-16-14(17)9-15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,16,17)
InChIKeyXFGWQTYXPPXKLM-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 39971234
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 39971359
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-2-phenylpropanamide
CID 120588376
N-[[4-[8-(diaminomethylideneamino)octoxy]-3-methoxyphenyl]methyl]nonanamide
CID 171348881
N-[2-[(4-butoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]furan-3-carboxamide
CID 39970273

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide (CID 112547109) is 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide is CCCCOc1ccc(CNC(=O)CBr)cc1OC.
What is the InChIKey of 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide?
The InChIKey is XFGWQTYXPPXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-4-7-19-12-6-5-11(8-13(12)18-2)10-16-14(17)9-15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide?
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide has a molecular weight of 330.22 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 112547109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).