N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine

C15H24BrNO3 — CID 2297958

IUPACN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCOCCOc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO3/c1-13-4-5-15(14(16)12-13)20-11-10-19-9-7-17-6-3-8-18-2/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyGMMIQOGLPWUDQK-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.78
Rot. Bonds11

About N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine

N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine (PubChem CID 2297958) has the molecular formula C15H24BrNO3 and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
PubChem CID2297958
Molecular FormulaC15H24BrNO3
Molecular Weight346.26 g/mol
Exact Mass345.09
IUPAC NameN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCOCCOc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO3/c1-13-4-5-15(14(16)12-13)20-11-10-19-9-7-17-6-3-8-18-2/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyGMMIQOGLPWUDQK-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine (CID 2297958) is N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine is COCCCNCCOCCOc1ccc(C)cc1Br.
What is the InChIKey of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine?
The InChIKey is GMMIQOGLPWUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-13-4-5-15(14(16)12-13)20-11-10-19-9-7-17-6-3-8-18-2/h4-5,12,17H,3,6-11H2,1-2H3.
What are the key properties of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine?
N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine has a molecular weight of 346.26 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).