4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine

C15H23ClFNO — CID 20662461

IUPAC4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(C)CCCCOCc1cc(Cl)ccc1F
InChIInChI=1S/C15H23ClFNO/c1-12(2)18(3)8-4-5-9-19-11-13-10-14(16)6-7-15(13)17/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyJEAIHHUFKWXOAL-UHFFFAOYSA-N
MW287.81 g/mol
LogP4.12
Rot. Bonds8

About 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine

4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 20662461) has the molecular formula C15H23ClFNO and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine
PubChem CID20662461
Molecular FormulaC15H23ClFNO
Molecular Weight287.81 g/mol
Exact Mass287.15
IUPAC Name4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(C)CCCCOCc1cc(Cl)ccc1F
InChIInChI=1S/C15H23ClFNO/c1-12(2)18(3)8-4-5-9-19-11-13-10-14(16)6-7-15(13)17/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyJEAIHHUFKWXOAL-UHFFFAOYSA-N
XLogP4.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine (CID 20662461) is 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine is CC(C)N(C)CCCCOCc1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is JEAIHHUFKWXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO/c1-12(2)18(3)8-4-5-9-19-11-13-10-14(16)6-7-15(13)17/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine?
4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 287.81 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 20662461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).