N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine

C11H16Cl2N2O — CID 2977619

IUPACN'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
SMILESNCCCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2O/c12-10-3-2-9(8-11(10)13)16-7-6-15-5-1-4-14/h2-3,8,15H,1,4-7,14H2
InChIKeyLSKQRVQOWICCTA-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.31
Rot. Bonds7

About N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine

N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine (PubChem CID 2977619) has the molecular formula C11H16Cl2N2O and a molecular weight of 263.17 g/mol. Its IUPAC name is N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
PubChem CID2977619
Molecular FormulaC11H16Cl2N2O
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC NameN'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
SMILESNCCCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2O/c12-10-3-2-9(8-11(10)13)16-7-6-15-5-1-4-14/h2-3,8,15H,1,4-7,14H2
InChIKeyLSKQRVQOWICCTA-UHFFFAOYSA-N
XLogP2.31
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine (CID 2977619) is N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine is NCCCNCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine?
The InChIKey is LSKQRVQOWICCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2O/c12-10-3-2-9(8-11(10)13)16-7-6-15-5-1-4-14/h2-3,8,15H,1,4-7,14H2.
What are the key properties of N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine?
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine has a molecular weight of 263.17 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine is sourced from PubChem (CID 2977619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).