2-bromo-N-hex-5-ynyl-5-methoxybenzamide

C14H16BrNO2 — CID 113256097

IUPAC2-bromo-N-hex-5-ynyl-5-methoxybenzamide
SMILESC#CCCCCNC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H16BrNO2/c1-3-4-5-6-9-16-14(17)12-10-11(18-2)7-8-13(12)15/h1,7-8,10H,4-6,9H2,2H3,(H,16,17)
InChIKeyCVVZLFHFEFEBIS-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.99
Rot. Bonds6

About 2-bromo-N-hex-5-ynyl-5-methoxybenzamide

2-bromo-N-hex-5-ynyl-5-methoxybenzamide (PubChem CID 113256097) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-bromo-N-hex-5-ynyl-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-hex-5-ynyl-5-methoxybenzamide
PubChem CID113256097
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-bromo-N-hex-5-ynyl-5-methoxybenzamide
SMILESC#CCCCCNC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H16BrNO2/c1-3-4-5-6-9-16-14(17)12-10-11(18-2)7-8-13(12)15/h1,7-8,10H,4-6,9H2,2H3,(H,16,17)
InChIKeyCVVZLFHFEFEBIS-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-N-[2-[ethyl(propyl)amino]ethyl]-5-methoxybenzamide
CID 103719286
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-hex-5-ynyl-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-hex-5-ynyl-5-methoxybenzamide (CID 113256097) is 2-bromo-N-hex-5-ynyl-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-hex-5-ynyl-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-hex-5-ynyl-5-methoxybenzamide is C#CCCCCNC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 2-bromo-N-hex-5-ynyl-5-methoxybenzamide?
The InChIKey is CVVZLFHFEFEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-3-4-5-6-9-16-14(17)12-10-11(18-2)7-8-13(12)15/h1,7-8,10H,4-6,9H2,2H3,(H,16,17).
What are the key properties of 2-bromo-N-hex-5-ynyl-5-methoxybenzamide?
2-bromo-N-hex-5-ynyl-5-methoxybenzamide has a molecular weight of 310.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-hex-5-ynyl-5-methoxybenzamide is sourced from PubChem (CID 113256097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).