N-(3-bromopropyl)-3-(3-methylphenyl)propanamide

C13H18BrNO — CID 62365535

IUPACN-(3-bromopropyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCBr)c1
InChIInChI=1S/C13H18BrNO/c1-11-4-2-5-12(10-11)6-7-13(16)15-9-3-8-14/h2,4-5,10H,3,6-9H2,1H3,(H,15,16)
InChIKeyYPBUKOIWIZLHAC-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.83
Rot. Bonds6

About N-(3-bromopropyl)-3-(3-methylphenyl)propanamide

N-(3-bromopropyl)-3-(3-methylphenyl)propanamide (PubChem CID 62365535) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-(3-methylphenyl)propanamide
PubChem CID62365535
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(3-bromopropyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCBr)c1
InChIInChI=1S/C13H18BrNO/c1-11-4-2-5-12(10-11)6-7-13(16)15-9-3-8-14/h2,4-5,10H,3,6-9H2,1H3,(H,15,16)
InChIKeyYPBUKOIWIZLHAC-UHFFFAOYSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.83
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-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
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-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-(6-bromohexyl)-2-(3-methylphenyl)acetamide
CID 107847492
5-hydroxy-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 79199375
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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(3-bromopropyl)-3-(3-methylphenyl)propanamide (CID 62365535) is N-(3-bromopropyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(3-bromopropyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(3-bromopropyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCCCBr)c1.
What is the InChIKey of N-(3-bromopropyl)-3-(3-methylphenyl)propanamide?
The InChIKey is YPBUKOIWIZLHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-11-4-2-5-12(10-11)6-7-13(16)15-9-3-8-14/h2,4-5,10H,3,6-9H2,1H3,(H,15,16).
What are the key properties of N-(3-bromopropyl)-3-(3-methylphenyl)propanamide?
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide has a molecular weight of 284.20 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 62365535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).