N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine

C17H20BrClN2O — CID 134869632

IUPACN-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-17(15)22-16-9-8-13(19)12-14(16)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyDQRFUADXLRKWNW-UHFFFAOYSA-N
MW383.72 g/mol
LogP5.26
Rot. Bonds7

About N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 134869632) has the molecular formula C17H20BrClN2O and a molecular weight of 383.72 g/mol. Its IUPAC name is N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID134869632
Molecular FormulaC17H20BrClN2O
Molecular Weight383.72 g/mol
Exact Mass382.04
IUPAC NameN-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-17(15)22-16-9-8-13(19)12-14(16)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyDQRFUADXLRKWNW-UHFFFAOYSA-N
XLogP5.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.72
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine (CID 134869632) is N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccccc1Oc1ccc(Cl)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DQRFUADXLRKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-17(15)22-16-9-8-13(19)12-14(16)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3.
What are the key properties of N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 383.72 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 134869632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).