N-(6-bromohexyl)-2,3-dimethoxybenzamide

C15H22BrNO3 — CID 107847510

IUPACN-(6-bromohexyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCCCBr)c1OC
InChIInChI=1S/C15H22BrNO3/c1-19-13-9-7-8-12(14(13)20-2)15(18)17-11-6-4-3-5-10-16/h7-9H,3-6,10-11H2,1-2H3,(H,17,18)
InChIKeyCYPOYUAHGFXOED-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.39
Rot. Bonds9

About N-(6-bromohexyl)-2,3-dimethoxybenzamide

N-(6-bromohexyl)-2,3-dimethoxybenzamide (PubChem CID 107847510) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(6-bromohexyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-2,3-dimethoxybenzamide
PubChem CID107847510
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-(6-bromohexyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCCCBr)c1OC
InChIInChI=1S/C15H22BrNO3/c1-19-13-9-7-8-12(14(13)20-2)15(18)17-11-6-4-3-5-10-16/h7-9H,3-6,10-11H2,1-2H3,(H,17,18)
InChIKeyCYPOYUAHGFXOED-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.39
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-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
CID 106307155
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624
N-(5-amino-5-hydroxyiminopentyl)-2,3-dimethoxybenzamide
CID 77036754
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-(5-bromopentyl)-2,3-dimethoxy-N-methylbenzamide
CID 107206269
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347542
N-(4-bromobutyl)-2-methoxy-5-methylbenzamide
CID 106846001
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-2,3-dimethoxybenzamide?
The IUPAC name of N-(6-bromohexyl)-2,3-dimethoxybenzamide (CID 107847510) is N-(6-bromohexyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(6-bromohexyl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(6-bromohexyl)-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCCCCCCBr)c1OC.
What is the InChIKey of N-(6-bromohexyl)-2,3-dimethoxybenzamide?
The InChIKey is CYPOYUAHGFXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-19-13-9-7-8-12(14(13)20-2)15(18)17-11-6-4-3-5-10-16/h7-9H,3-6,10-11H2,1-2H3,(H,17,18).
What are the key properties of N-(6-bromohexyl)-2,3-dimethoxybenzamide?
N-(6-bromohexyl)-2,3-dimethoxybenzamide has a molecular weight of 344.25 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 107847510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).