2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide

C16H24BrNO3 — CID 102948921

IUPAC2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C16H24BrNO3/c1-4-5-6-9-18-16(20)12(3)21-15-10-13(17)7-8-14(15)11(2)19/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,18,20)/t11-,12?/m1/s1
InChIKeyLTQZZGKVCMOQBH-JHJMLUEUSA-N
MW358.28 g/mol
LogP3.58
Rot. Bonds8

About 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide (PubChem CID 102948921) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide.

Molecular Properties

Compound Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide
PubChem CID102948921
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C16H24BrNO3/c1-4-5-6-9-18-16(20)12(3)21-15-10-13(17)7-8-14(15)11(2)19/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,18,20)/t11-,12?/m1/s1
InChIKeyLTQZZGKVCMOQBH-JHJMLUEUSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.58
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

N-butyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 63364873
2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide
CID 107098793
2-(2-bromo-5-fluorophenoxy)-N-pentylpropanamide
CID 81495069
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
(1S)-1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892395
1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892388
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylpropanamide
CID 55068252
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-(3-methoxypropyl)propanamide
CID 63650006
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-(2-methoxyethyl)propanamide
CID 78946946
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
CID 63367218

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide?
The IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide (CID 102948921) is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide.
What is the SMILES notation for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide?
The canonical SMILES for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide is CCCCCNC(=O)C(C)Oc1cc(Br)ccc1[C@@H](C)O.
What is the InChIKey of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide?
The InChIKey is LTQZZGKVCMOQBH-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-4-5-6-9-18-16(20)12(3)21-15-10-13(17)7-8-14(15)11(2)19/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,18,20)/t11-,12?/m1/s1.
What are the key properties of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide?
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide has a molecular weight of 358.28 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide is sourced from PubChem (CID 102948921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).