(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide

C13H18BrNO3 — CID 92864173

IUPAC(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-4-11(14)13(16)15-8-9-5-6-10(17-2)7-12(9)18-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyCTOZZZIPGGFSTI-LLVKDONJSA-N
MW316.20 g/mol
LogP2.49
Rot. Bonds6

About (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide

(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide (PubChem CID 92864173) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
PubChem CID92864173
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-4-11(14)13(16)15-8-9-5-6-10(17-2)7-12(9)18-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyCTOZZZIPGGFSTI-LLVKDONJSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
(2,4-dimethoxyphenyl)methylurea
CID 53362457
2-amino-N-[(2,4-dimethoxyphenyl)methyl]butanediamide;hydrochloride
CID 119956336
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
(2S)-2-amino-N-[(2,5-dimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119278486
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide (CID 92864173) is (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide is CC[C@@H](Br)C(=O)NCc1ccc(OC)cc1OC.
What is the InChIKey of (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide?
The InChIKey is CTOZZZIPGGFSTI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-4-11(14)13(16)15-8-9-5-6-10(17-2)7-12(9)18-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide?
(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide has a molecular weight of 316.20 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 92864173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).