2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide

C14H20BrNO3 — CID 54880127

IUPAC2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)C(Br)C(C)C)cc1CO
InChIInChI=1S/C14H20BrNO3/c1-4-19-12-6-5-11(7-10(12)8-17)16-14(18)13(15)9(2)3/h5-7,9,13,17H,4,8H2,1-3H3,(H,16,18)
InChIKeyXHWPQYZQAQWXPH-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.94
Rot. Bonds6

About 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide

2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide (PubChem CID 54880127) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
PubChem CID54880127
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)C(Br)C(C)C)cc1CO
InChIInChI=1S/C14H20BrNO3/c1-4-19-12-6-5-11(7-10(12)8-17)16-14(18)13(15)9(2)3/h5-7,9,13,17H,4,8H2,1-3H3,(H,16,18)
InChIKeyXHWPQYZQAQWXPH-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880153
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79201568
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 54880178
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 61164985
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide (CID 54880127) is 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide is CCOc1ccc(NC(=O)C(Br)C(C)C)cc1CO.
What is the InChIKey of 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The InChIKey is XHWPQYZQAQWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-19-12-6-5-11(7-10(12)8-17)16-14(18)13(15)9(2)3/h5-7,9,13,17H,4,8H2,1-3H3,(H,16,18).
What are the key properties of 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide?
2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide has a molecular weight of 330.22 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 54880127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).