(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide

C13H18BrNO2 — CID 7079963

IUPAC(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)[C@H](Br)C(C)C)cc1
InChIInChI=1S/C13H18BrNO2/c1-4-17-11-7-5-10(6-8-11)15-13(16)12(14)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyYSNUIYSGRLFLTI-GFCCVEGCSA-N
MW300.20 g/mol
LogP3.44
Rot. Bonds5

About (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide

(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide (PubChem CID 7079963) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
PubChem CID7079963
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)[C@H](Br)C(C)C)cc1
InChIInChI=1S/C13H18BrNO2/c1-4-17-11-7-5-10(6-8-11)15-13(16)12(14)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyYSNUIYSGRLFLTI-GFCCVEGCSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.44
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

N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
CID 43696967
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 54880127
(2S)-2-amino-N-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]propanamide
CID 131859212
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448
4-[(2-bromo-3-methylbutanoyl)amino]-N-ethylbenzamide
CID 43701031
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130
2-(carbamoylamino)-N-[4-(4-ethoxyphenoxy)phenyl]propanamide
CID 18159437
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide (CID 7079963) is (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide is CCOc1ccc(NC(=O)[C@H](Br)C(C)C)cc1.
What is the InChIKey of (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide?
The InChIKey is YSNUIYSGRLFLTI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-17-11-7-5-10(6-8-11)15-13(16)12(14)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide?
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide has a molecular weight of 300.20 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 7079963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).