1,3-bis(3,4-dichlorophenyl)propan-1-amine

C15H13Cl4N — CID 46230927

IUPAC1,3-bis(3,4-dichlorophenyl)propan-1-amine
SMILESNC(CCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl4N/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1,3-5,7-8,15H,2,6,20H2
InChIKeyXYICJGKJKYWIMJ-UHFFFAOYSA-N
MW349.09 g/mol
LogP5.93
Rot. Bonds4

About 1,3-bis(3,4-dichlorophenyl)propan-1-amine

1,3-bis(3,4-dichlorophenyl)propan-1-amine (PubChem CID 46230927) has the molecular formula C15H13Cl4N and a molecular weight of 349.09 g/mol. Its IUPAC name is 1,3-bis(3,4-dichlorophenyl)propan-1-amine.

Molecular Properties

Compound Name1,3-bis(3,4-dichlorophenyl)propan-1-amine
PubChem CID46230927
Molecular FormulaC15H13Cl4N
Molecular Weight349.09 g/mol
Exact Mass346.98
IUPAC Name1,3-bis(3,4-dichlorophenyl)propan-1-amine
SMILESNC(CCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl4N/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1,3-5,7-8,15H,2,6,20H2
InChIKeyXYICJGKJKYWIMJ-UHFFFAOYSA-N
XLogP5.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.09
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4-dichlorophenyl)propan-1-amine?
The IUPAC name of 1,3-bis(3,4-dichlorophenyl)propan-1-amine (CID 46230927) is 1,3-bis(3,4-dichlorophenyl)propan-1-amine.
What is the SMILES notation for 1,3-bis(3,4-dichlorophenyl)propan-1-amine?
The canonical SMILES for 1,3-bis(3,4-dichlorophenyl)propan-1-amine is NC(CCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-bis(3,4-dichlorophenyl)propan-1-amine?
The InChIKey is XYICJGKJKYWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl4N/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1,3-5,7-8,15H,2,6,20H2.
What are the key properties of 1,3-bis(3,4-dichlorophenyl)propan-1-amine?
1,3-bis(3,4-dichlorophenyl)propan-1-amine has a molecular weight of 349.09 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4-dichlorophenyl)propan-1-amine is sourced from PubChem (CID 46230927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).