3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine

C13H19Cl2NO — CID 2296510

IUPAC3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-11-6-7-12(14)13(15)10-11/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOSUVDSBKOMZRNS-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.10
Rot. Bonds7

About 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine

3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine (PubChem CID 2296510) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine
PubChem CID2296510
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-11-6-7-12(14)13(15)10-11/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOSUVDSBKOMZRNS-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.10
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 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine?
The IUPAC name of 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine (CID 2296510) is 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine?
The InChIKey is OSUVDSBKOMZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-11-6-7-12(14)13(15)10-11/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine?
3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine has a molecular weight of 276.21 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 2296510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).