3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine

C18H22BrNO2 — CID 10498972

IUPAC3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO2/c1-15-3-7-17(8-4-15)22-14-12-20-11-2-13-21-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3
InChIKeyVOLSMORQSJTKPA-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.20
Rot. Bonds9

About 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine

3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine (PubChem CID 10498972) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine
PubChem CID10498972
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO2/c1-15-3-7-17(8-4-15)22-14-12-20-11-2-13-21-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3
InChIKeyVOLSMORQSJTKPA-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine?
The IUPAC name of 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine (CID 10498972) is 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine is Cc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine?
The InChIKey is VOLSMORQSJTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-15-3-7-17(8-4-15)22-14-12-20-11-2-13-21-18-9-5-16(19)6-10-18/h3-10,20H,2,11-14H2,1H3.
What are the key properties of 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine?
3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine has a molecular weight of 364.28 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 10498972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).