2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide

C14H20BrNO3 — CID 55163269

IUPAC2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(Br)cc1C
InChIInChI=1S/C14H20BrNO3/c1-10-9-12(15)5-6-13(10)19-11(2)14(17)16-7-4-8-18-3/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyCSWDSBSPLMPBJT-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.68
Rot. Bonds7

About 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide

2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide (PubChem CID 55163269) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
PubChem CID55163269
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(Br)cc1C
InChIInChI=1S/C14H20BrNO3/c1-10-9-12(15)5-6-13(10)19-11(2)14(17)16-7-4-8-18-3/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyCSWDSBSPLMPBJT-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
CID 43125633
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
2-(5-amino-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 43520147
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
CID 63046345
2-(2-bromo-4-formylphenoxy)-N-(3-methoxypropyl)propanamide
CID 60718482
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-(3-methoxypropyl)propanamide
CID 63650006
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide (CID 55163269) is 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Oc1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide?
The InChIKey is CSWDSBSPLMPBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10-9-12(15)5-6-13(10)19-11(2)14(17)16-7-4-8-18-3/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide?
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide has a molecular weight of 330.22 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 55163269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).