1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine

C16H23Cl2NO — CID 103788853

IUPAC1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCC(NC(C)C1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO/c1-3-16(13-4-5-14(17)15(18)10-13)19-11(2)12-6-8-20-9-7-12/h4-5,10-12,16,19H,3,6-9H2,1-2H3
InChIKeyZTFGAZRHRABVCW-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.85
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine

1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine (PubChem CID 103788853) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine
PubChem CID103788853
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCC(NC(C)C1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO/c1-3-16(13-4-5-14(17)15(18)10-13)19-11(2)12-6-8-20-9-7-12/h4-5,10-12,16,19H,3,6-9H2,1-2H3
InChIKeyZTFGAZRHRABVCW-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine (CID 103788853) is 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine is CCC(NC(C)C1CCOCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine?
The InChIKey is ZTFGAZRHRABVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-3-16(13-4-5-14(17)15(18)10-13)19-11(2)12-6-8-20-9-7-12/h4-5,10-12,16,19H,3,6-9H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine?
1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine has a molecular weight of 316.27 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[1-(oxan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103788853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).