N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine

C17H20BrClN2O — CID 134869768

IUPACN-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccccc1Oc1cc(Cl)ccc1Br
InChIInChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-16(15)22-17-12-13(19)8-9-14(17)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyJPOKIADFWLPANJ-UHFFFAOYSA-N
MW383.72 g/mol
LogP5.26
Rot. Bonds7

About N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 134869768) has the molecular formula C17H20BrClN2O and a molecular weight of 383.72 g/mol. Its IUPAC name is N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID134869768
Molecular FormulaC17H20BrClN2O
Molecular Weight383.72 g/mol
Exact Mass382.04
IUPAC NameN-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccccc1Oc1cc(Cl)ccc1Br
InChIInChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-16(15)22-17-12-13(19)8-9-14(17)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyJPOKIADFWLPANJ-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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Related Compounds

1-bromo-4-chloro-2-(2-ethylphenoxy)benzene
CID 90971991
N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
N-(5-bromo-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525087
N',N'-dimethyl-N-(2-methylphenyl)propane-1,3-diamine
CID 3021697
3-(2-bromo-5-chlorophenyl)-N,N-dimethylpropan-1-amine
CID 170865442
(2-bromo-5-chlorophenyl) N,N-dimethylcarbamate
CID 62706612
N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525122
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
CID 54798108
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
N',N'-dimethyl-N-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 39245563

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine (CID 134869768) is N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccccc1Oc1cc(Cl)ccc1Br.
What is the InChIKey of N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JPOKIADFWLPANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2O/c1-21(2)11-5-10-20-15-6-3-4-7-16(15)22-17-12-13(19)8-9-14(17)18/h3-4,6-9,12,20H,5,10-11H2,1-2H3.
What are the key properties of N-[2-(2-bromo-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(2-bromo-5-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-5-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 134869768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).