1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine

C15H21Cl2NO2 — CID 107137127

IUPAC1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OC1CCCOC1
InChIInChI=1S/C15H21Cl2NO2/c1-2-12(18)7-10-6-11(16)8-14(17)15(10)20-13-4-3-5-19-9-13/h6,8,12-13H,2-5,7,9,18H2,1H3
InChIKeyQYJNIEGRUZSLKO-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.83
Rot. Bonds5

About 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine

1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine (PubChem CID 107137127) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine
PubChem CID107137127
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OC1CCCOC1
InChIInChI=1S/C15H21Cl2NO2/c1-2-12(18)7-10-6-11(16)8-14(17)15(10)20-13-4-3-5-19-9-13/h6,8,12-13H,2-5,7,9,18H2,1H3
InChIKeyQYJNIEGRUZSLKO-UHFFFAOYSA-N
XLogP3.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine (CID 107137127) is 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)cc(Cl)c1OC1CCCOC1.
What is the InChIKey of 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine?
The InChIKey is QYJNIEGRUZSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-2-12(18)7-10-6-11(16)8-14(17)15(10)20-13-4-3-5-19-9-13/h6,8,12-13H,2-5,7,9,18H2,1H3.
What are the key properties of 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine?
1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine has a molecular weight of 318.24 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-2-(oxan-3-yloxy)phenyl]butan-2-amine is sourced from PubChem (CID 107137127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).