(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide

C13H18BrNO2 — CID 7079973

IUPAC(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide
SMILESCOc1cc(C)ccc1NC(=O)[C@H](Br)C(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(14)13(16)15-10-6-5-9(3)7-11(10)17-4/h5-8,12H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyZSIMIPWJMVPMHT-GFCCVEGCSA-N
MW300.20 g/mol
LogP3.36
Rot. Bonds4

About (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide

(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide (PubChem CID 7079973) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide
PubChem CID7079973
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide
SMILESCOc1cc(C)ccc1NC(=O)[C@H](Br)C(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(14)13(16)15-10-6-5-9(3)7-11(10)17-4/h5-8,12H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyZSIMIPWJMVPMHT-GFCCVEGCSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-methoxy-4-methylphenyl)propanamide
CID 60934492
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
2-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]propanamide
CID 107904095
3-amino-N-(2-methoxy-4-methylphenyl)butanamide
CID 60928646
4-bromo-2-methoxy-N-(2-methoxy-4-methylphenyl)benzamide
CID 78987785
N-(2-methoxy-4-methylphenyl)-2-phenylbutanamide
CID 3495763
2,2,2-trichloro-N-(2-methoxy-4-methylphenyl)acetamide
CID 3499953
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
1,3-bis(2-methoxy-4-methylphenyl)thiourea
CID 17370539
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
1-heptan-4-yl-3-(2-methoxy-4-methylphenyl)urea
CID 58607437
N-(2-methoxy-4-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119740565

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide (CID 7079973) is (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide is COc1cc(C)ccc1NC(=O)[C@H](Br)C(C)C.
What is the InChIKey of (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The InChIKey is ZSIMIPWJMVPMHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)12(14)13(16)15-10-6-5-9(3)7-11(10)17-4/h5-8,12H,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide has a molecular weight of 300.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 7079973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).