(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide

C19H21Br2NO2 — CID 40736851

IUPAC(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C19H21Br2NO2/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13(2)24-18-11-8-15(20)12-17(18)21/h6-13H,3-5H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeySJOFPYSXBWWCJV-ZDUSSCGKSA-N
MW455.19 g/mol
LogP5.96
Rot. Bonds7

About (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide

(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide (PubChem CID 40736851) has the molecular formula C19H21Br2NO2 and a molecular weight of 455.19 g/mol. Its IUPAC name is (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide
PubChem CID40736851
Molecular FormulaC19H21Br2NO2
Molecular Weight455.19 g/mol
Exact Mass452.99
IUPAC Name(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C19H21Br2NO2/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13(2)24-18-11-8-15(20)12-17(18)21/h6-13H,3-5H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeySJOFPYSXBWWCJV-ZDUSSCGKSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.19
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,4-dibromophenoxy)-N-(4-ethylphenyl)propanamide
CID 1234542
(2R)-2-(4-bromophenoxy)-N-(4-butylphenyl)propanamide
CID 94842128
N-(4-butylphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 53266463
(2R)-2-(2,4-dibromophenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 1019999
2-(2,4-dibromophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 11839379
N-(4-butylphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43905153
2-(2-tert-butylphenoxy)-N-(4-butylphenyl)propanamide
CID 53266516
2-(2,4-dibromophenoxy)-N-(3-hydroxy-4-methylphenyl)propanamide
CID 5043403
(2S)-2-(2,4-dibromophenoxy)-N-naphthalen-2-ylpropanamide
CID 40736848
N-(4-butylphenyl)-2-(3-chlorophenoxy)propanamide
CID 2933438
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
(2S)-2-(2,4-dibromophenoxy)-N-[(2R)-2-ethylhexyl]propanamide
CID 40736866

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide?
The IUPAC name of (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide (CID 40736851) is (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide?
The canonical SMILES for (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide is CCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1.
What is the InChIKey of (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide?
The InChIKey is SJOFPYSXBWWCJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21Br2NO2/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13(2)24-18-11-8-15(20)12-17(18)21/h6-13H,3-5H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide?
(2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide has a molecular weight of 455.19 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-butylphenyl)-2-(2,4-dibromophenoxy)propanamide is sourced from PubChem (CID 40736851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).