3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol

C13H19Cl2NO — CID 115920580

IUPAC3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol
SMILESCC(NC(C)(C)CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-9(16-13(2,3)6-7-17)10-4-5-11(14)12(15)8-10/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyKAJVRZYJVHQPBF-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.81
Rot. Bonds5

About 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol

3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol (PubChem CID 115920580) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol
PubChem CID115920580
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol
SMILESCC(NC(C)(C)CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-9(16-13(2,3)6-7-17)10-4-5-11(14)12(15)8-10/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyKAJVRZYJVHQPBF-UHFFFAOYSA-N
XLogP3.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol (CID 115920580) is 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol is CC(NC(C)(C)CCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol?
The InChIKey is KAJVRZYJVHQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-9(16-13(2,3)6-7-17)10-4-5-11(14)12(15)8-10/h4-5,8-9,16-17H,6-7H2,1-3H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol?
3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol has a molecular weight of 276.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115920580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).