2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine

C14H22BrNO3 — CID 65180503

IUPAC2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
SMILESCCOCCCOc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-3-18-7-4-8-19-14-12(15)9-11(5-6-16)10-13(14)17-2/h9-10H,3-8,16H2,1-2H3
InChIKeyXPMRSCGGQDFCLA-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.76
Rot. Bonds9

About 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine

2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine (PubChem CID 65180503) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
PubChem CID65180503
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
SMILESCCOCCCOc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-3-18-7-4-8-19-14-12(15)9-11(5-6-16)10-13(14)17-2/h9-10H,3-8,16H2,1-2H3
InChIKeyXPMRSCGGQDFCLA-UHFFFAOYSA-N
XLogP2.76
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
2-[4-(3-ethoxypropoxy)-3,5-difluorophenyl]ethanamine
CID 79888054
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine?
The IUPAC name of 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine (CID 65180503) is 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine is CCOCCCOc1c(Br)cc(CCN)cc1OC.
What is the InChIKey of 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine?
The InChIKey is XPMRSCGGQDFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-3-18-7-4-8-19-14-12(15)9-11(5-6-16)10-13(14)17-2/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine?
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine has a molecular weight of 332.24 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine is sourced from PubChem (CID 65180503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).