1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine

C17H28BrNO2 — CID 63421470

IUPAC1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
SMILESCCCC(C)COc1c(Br)cc(CC(C)N)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-5-7-12(3)11-21-17-15(18)9-14(8-13(4)19)10-16(17)20-6-2/h9-10,12-13H,5-8,11,19H2,1-4H3
InChIKeyXCXAJLDBTZEMHP-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.55
Rot. Bonds9

About 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine

1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine (PubChem CID 63421470) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
PubChem CID63421470
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
SMILESCCCC(C)COc1c(Br)cc(CC(C)N)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-5-7-12(3)11-21-17-15(18)9-14(8-13(4)19)10-16(17)20-6-2/h9-10,12-13H,5-8,11,19H2,1-4H3
InChIKeyXCXAJLDBTZEMHP-UHFFFAOYSA-N
XLogP4.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine 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

1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 60906449
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]butanamide
CID 62899307
1-[3-bromo-5-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 115979305
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
1-bromo-5-(bromomethyl)-3-ethoxy-2-pentan-2-yloxybenzene
CID 114013775
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
1-[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]propan-2-amine
CID 62103493

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine (CID 63421470) is 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine is CCCC(C)COc1c(Br)cc(CC(C)N)cc1OCC.
What is the InChIKey of 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine?
The InChIKey is XCXAJLDBTZEMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-7-12(3)11-21-17-15(18)9-14(8-13(4)19)10-16(17)20-6-2/h9-10,12-13H,5-8,11,19H2,1-4H3.
What are the key properties of 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine?
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine is sourced from PubChem (CID 63421470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).