2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide

C12H14Br2ClNO2 — CID 106245083

IUPAC2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
SMILESCOCC(Br)CCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H14Br2ClNO2/c1-18-7-8(13)4-5-16-12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyZOTVYHRLTWLUSX-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.63
Rot. Bonds6

About 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide

2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide (PubChem CID 106245083) has the molecular formula C12H14Br2ClNO2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
PubChem CID106245083
Molecular FormulaC12H14Br2ClNO2
Molecular Weight399.51 g/mol
Exact Mass396.91
IUPAC Name2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
SMILESCOCC(Br)CCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H14Br2ClNO2/c1-18-7-8(13)4-5-16-12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyZOTVYHRLTWLUSX-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.63
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

N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
2-bromo-4-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103764472
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240
N-(3-bromo-4-methoxybutyl)-5-chloropyridine-2-carboxamide
CID 106245143
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862023
2-bromo-N-(2-bromopentyl)-4-chlorobenzamide
CID 107994234
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
CID 107994403

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide?
The IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide (CID 106245083) is 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide?
The canonical SMILES for 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide is COCC(Br)CCNC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide?
The InChIKey is ZOTVYHRLTWLUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO2/c1-18-7-8(13)4-5-16-12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide?
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide has a molecular weight of 399.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide is sourced from PubChem (CID 106245083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).