3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide

C16H24BrNO3 — CID 103861986

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCCC(C)CO)cc1Br
InChIInChI=1S/C16H24BrNO3/c1-12(11-19)4-3-9-18-16(20)8-6-13-5-7-15(21-2)14(17)10-13/h5,7,10,12,19H,3-4,6,8-9,11H2,1-2H3,(H,18,20)
InChIKeyIFDWFIZVRMLNGF-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.92
Rot. Bonds9

About 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide

3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide (PubChem CID 103861986) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
PubChem CID103861986
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCCC(C)CO)cc1Br
InChIInChI=1S/C16H24BrNO3/c1-12(11-19)4-3-9-18-16(20)8-6-13-5-7-15(21-2)14(17)10-13/h5,7,10,12,19H,3-4,6,8-9,11H2,1-2H3,(H,18,20)
InChIKeyIFDWFIZVRMLNGF-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
CID 60566057
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-(5-amino-4-methylpentyl)-3-(4-methoxyphenyl)propanamide
CID 106153300
N-(3-aminopropyl)-3-(3-fluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119405460

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide (CID 103861986) is 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide is COc1ccc(CCC(=O)NCCCC(C)CO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide?
The InChIKey is IFDWFIZVRMLNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-12(11-19)4-3-9-18-16(20)8-6-13-5-7-15(21-2)14(17)10-13/h5,7,10,12,19H,3-4,6,8-9,11H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide?
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide has a molecular weight of 358.28 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide is sourced from PubChem (CID 103861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).