4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine

C14H21BrClNO2 — CID 2298264

IUPAC4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-18-9-4-8-17-7-2-3-10-19-14-6-5-12(15)11-13(14)16/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyVQTJEOYKUQLCLX-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.89
Rot. Bonds10

About 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine

4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine (PubChem CID 2298264) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine
PubChem CID2298264
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-18-9-4-8-17-7-2-3-10-19-14-6-5-12(15)11-13(14)16/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyVQTJEOYKUQLCLX-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.89
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 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine (CID 2298264) is 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine is COCCCNCCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine?
The InChIKey is VQTJEOYKUQLCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2/c1-18-9-4-8-17-7-2-3-10-19-14-6-5-12(15)11-13(14)16/h5-6,11,17H,2-4,7-10H2,1H3.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine?
4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine has a molecular weight of 350.68 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine is sourced from PubChem (CID 2298264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).