(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide

C17H18BrNO2 — CID 9172441

IUPAC(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H18BrNO2/c1-11-7-8-16(9-12(11)2)21-13(3)17(20)19-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyJGUOWUJZZINWHX-ZDUSSCGKSA-N
MW348.24 g/mol
LogP4.47
Rot. Bonds4

About (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide

(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide (PubChem CID 9172441) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
PubChem CID9172441
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H18BrNO2/c1-11-7-8-16(9-12(11)2)21-13(3)17(20)19-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyJGUOWUJZZINWHX-ZDUSSCGKSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 7610576
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
N-(3-acetylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 17171686
2-(3,4-dimethylphenoxy)-N-(3-hydroxyphenyl)propanamide
CID 17342123
(2R)-N-(3-bromophenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 1225320
N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 46763093
(2S)-N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 9173242
(2R)-N-(3-bromophenyl)-2-(3-chlorophenoxy)propanamide
CID 7923289
N-(3-bromophenyl)-2-(3-fluorophenoxy)propanamide
CID 47119298
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
2-(3,4-dimethylphenoxy)-N-[3-(methoxymethyl)phenyl]propanamide
CID 133211034
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide (CID 9172441) is (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide is Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1C.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide?
The InChIKey is JGUOWUJZZINWHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-7-8-16(9-12(11)2)21-13(3)17(20)19-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide?
(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide has a molecular weight of 348.24 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 9172441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).