1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine

C14H22BrNO2 — CID 112621689

IUPAC1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
SMILESCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C14H22BrNO2/c1-4-17-5-6-18-14-10(2)7-13(15)9-12(14)8-11(3)16/h7,9,11H,4-6,8,16H2,1-3H3
InChIKeyXEOCMIAXHWOJDP-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.06
Rot. Bonds7

About 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine

1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine (PubChem CID 112621689) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
PubChem CID112621689
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
SMILESCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C14H22BrNO2/c1-4-17-5-6-18-14-10(2)7-13(15)9-12(14)8-11(3)16/h7,9,11H,4-6,8,16H2,1-3H3
InChIKeyXEOCMIAXHWOJDP-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.06
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

1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]-N,N-diethylacetamide
CID 115962824
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine (CID 112621689) is 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine is CCOCCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine?
The InChIKey is XEOCMIAXHWOJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-17-5-6-18-14-10(2)7-13(15)9-12(14)8-11(3)16/h7,9,11H,4-6,8,16H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine?
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine has a molecular weight of 316.24 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 112621689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).