2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine

C17H28BrNO2 — CID 63420977

IUPAC2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1c(Br)cc(CCN)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-3-5-6-7-8-11-21-17-15(18)12-14(9-10-19)13-16(17)20-4-2/h12-13H,3-11,19H2,1-2H3
InChIKeyUHQYOYNQPURSBL-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.70
Rot. Bonds11

About 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine

2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine (PubChem CID 63420977) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
PubChem CID63420977
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1c(Br)cc(CCN)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-3-5-6-7-8-11-21-17-15(18)12-14(9-10-19)13-16(17)20-4-2/h12-13H,3-11,19H2,1-2H3
InChIKeyUHQYOYNQPURSBL-UHFFFAOYSA-N
XLogP4.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine?
The IUPAC name of 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine (CID 63420977) is 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine?
The canonical SMILES for 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine is CCCCCCCOc1c(Br)cc(CCN)cc1OCC.
What is the InChIKey of 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine?
The InChIKey is UHQYOYNQPURSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-3-5-6-7-8-11-21-17-15(18)12-14(9-10-19)13-16(17)20-4-2/h12-13H,3-11,19H2,1-2H3.
What are the key properties of 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine?
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine has a molecular weight of 358.32 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine is sourced from PubChem (CID 63420977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).