4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide

C13H18BrNO3 — CID 83030063

IUPAC4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
SMILESC[C@H](O)CNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-10(16)9-15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyHVEXVYKKOKFVHH-JTQLQIEISA-N
MW316.19 g/mol
LogP2.11
Rot. Bonds7

About 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide

4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide (PubChem CID 83030063) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
PubChem CID83030063
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
SMILESC[C@H](O)CNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-10(16)9-15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyHVEXVYKKOKFVHH-JTQLQIEISA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.11
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

4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251
4-(4-bromophenoxy)-N-(3-hydroxy-4-methoxybutyl)butanamide
CID 103877004
4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
CID 115636838
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
N-(2-aminopropyl)-4-(4-methoxyphenoxy)butanamide
CID 82354195
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
4-(2-fluorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110466153
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800
4-(4-bromophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]butanamide
CID 27760159

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide (CID 83030063) is 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide is C[C@H](O)CNC(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide?
The InChIKey is HVEXVYKKOKFVHH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-10(16)9-15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide?
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide has a molecular weight of 316.19 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide is sourced from PubChem (CID 83030063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).