N-(6-bromohexyl)-3-(3-methylphenyl)propanamide

C16H24BrNO — CID 114008578

IUPACN-(6-bromohexyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCCCCBr)c1
InChIInChI=1S/C16H24BrNO/c1-14-7-6-8-15(13-14)9-10-16(19)18-12-5-3-2-4-11-17/h6-8,13H,2-5,9-12H2,1H3,(H,18,19)
InChIKeyPJLXAYUHAFFELE-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.00
Rot. Bonds9

About N-(6-bromohexyl)-3-(3-methylphenyl)propanamide

N-(6-bromohexyl)-3-(3-methylphenyl)propanamide (PubChem CID 114008578) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(6-bromohexyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-3-(3-methylphenyl)propanamide
PubChem CID114008578
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(6-bromohexyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCCCCBr)c1
InChIInChI=1S/C16H24BrNO/c1-14-7-6-8-15(13-14)9-10-16(19)18-12-5-3-2-4-11-17/h6-8,13H,2-5,9-12H2,1H3,(H,18,19)
InChIKeyPJLXAYUHAFFELE-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(6-bromohexyl)-2-(3-methylphenyl)acetamide
CID 107847492
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
CID 60566428
N-(5-bromopentan-2-yl)-3-(3-methylphenyl)propanamide
CID 113276046
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011
N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
CID 114149455
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
CID 103800925
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(6-bromohexyl)-3-(3-methylphenyl)propanamide (CID 114008578) is N-(6-bromohexyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(6-bromohexyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(6-bromohexyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCCCCCCBr)c1.
What is the InChIKey of N-(6-bromohexyl)-3-(3-methylphenyl)propanamide?
The InChIKey is PJLXAYUHAFFELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-14-7-6-8-15(13-14)9-10-16(19)18-12-5-3-2-4-11-17/h6-8,13H,2-5,9-12H2,1H3,(H,18,19).
What are the key properties of N-(6-bromohexyl)-3-(3-methylphenyl)propanamide?
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide has a molecular weight of 326.28 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 114008578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).