(2S)-2-(4-bromophenoxy)-N-butylpropanamide

C13H18BrNO2 — CID 28826027

IUPAC(2S)-2-(4-bromophenoxy)-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)10(2)17-12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHRNRXZSUFNNVSZ-JTQLQIEISA-N
MW300.20 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-(4-bromophenoxy)-N-butylpropanamide

(2S)-2-(4-bromophenoxy)-N-butylpropanamide (PubChem CID 28826027) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-butylpropanamide
PubChem CID28826027
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2S)-2-(4-bromophenoxy)-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)10(2)17-12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHRNRXZSUFNNVSZ-JTQLQIEISA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718466
N-butyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495782
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
N-butyl-2-[4-(3-hydroxybutyl)phenoxy]propanamide
CID 43504088
N-butyl-2-(4-carbamothioylphenoxy)propanamide
CID 43116867
N-butyl-2-(3-fluoro-4-methylphenoxy)propanamide
CID 107171439
2-(4-bromophenoxy)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 65112101
2-[4-[1-(methylamino)ethyl]phenoxy]-N-pentylpropanamide
CID 43279211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-butylpropanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-butylpropanamide (CID 28826027) is (2S)-2-(4-bromophenoxy)-N-butylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-butylpropanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-butylpropanamide is CCCCNC(=O)[C@H](C)Oc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-butylpropanamide?
The InChIKey is HRNRXZSUFNNVSZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)10(2)17-12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-butylpropanamide?
(2S)-2-(4-bromophenoxy)-N-butylpropanamide has a molecular weight of 300.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-butylpropanamide is sourced from PubChem (CID 28826027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).