2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide

C13H17BrClNO2 — CID 114163211

IUPAC2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide
SMILESCOCC(Cl)CCNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrClNO2/c1-18-9-12(15)6-7-16-13(17)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyBYNYQJBDDYDIJO-UHFFFAOYSA-N
MW334.64 g/mol
LogP2.75
Rot. Bonds7

About 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide

2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide (PubChem CID 114163211) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide
PubChem CID114163211
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide
SMILESCOCC(Cl)CCNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrClNO2/c1-18-9-12(15)6-7-16-13(17)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyBYNYQJBDDYDIJO-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide
CID 112995172
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
N-(3-amino-4-methoxybutyl)-2-(4-methoxyphenyl)acetamide
CID 106243082
2-(4-bromophenyl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502206
N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
CID 106243561
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-(3-chloro-4-methoxybutyl)-2-iodobenzamide
CID 106243499
2-(4-bromophenyl)-N-[2-(2,3-dimethoxyphenoxy)ethyl]acetamide
CID 113101961

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide (CID 114163211) is 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide is COCC(Cl)CCNC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide?
The InChIKey is BYNYQJBDDYDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-18-9-12(15)6-7-16-13(17)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide?
2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide has a molecular weight of 334.64 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(3-chloro-4-methoxybutyl)acetamide is sourced from PubChem (CID 114163211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).