1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine

C16H26BrNO2 — CID 60906355

IUPAC1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
SMILESCCCCCOc1c(Br)cc(CC(C)N)cc1OCC
InChIInChI=1S/C16H26BrNO2/c1-4-6-7-8-20-16-14(17)10-13(9-12(3)18)11-15(16)19-5-2/h10-12H,4-9,18H2,1-3H3
InChIKeyPIISEFIFGCPOOC-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.31
Rot. Bonds9

About 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine

1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine (PubChem CID 60906355) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
PubChem CID60906355
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
SMILESCCCCCOc1c(Br)cc(CC(C)N)cc1OCC
InChIInChI=1S/C16H26BrNO2/c1-4-6-7-8-20-16-14(17)10-13(9-12(3)18)11-15(16)19-5-2/h10-12H,4-9,18H2,1-3H3
InChIKeyPIISEFIFGCPOOC-UHFFFAOYSA-N
XLogP4.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)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)butan-2-amine
CID 63421511
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421470
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 60906449
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine (CID 60906355) is 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine is CCCCCOc1c(Br)cc(CC(C)N)cc1OCC.
What is the InChIKey of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine?
The InChIKey is PIISEFIFGCPOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-4-6-7-8-20-16-14(17)10-13(9-12(3)18)11-15(16)19-5-2/h10-12H,4-9,18H2,1-3H3.
What are the key properties of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine?
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.31, 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-pentoxyphenyl)propan-2-amine is sourced from PubChem (CID 60906355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).