N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

C15H24Cl2N2O — CID 29241597

IUPACN-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C15H24Cl2N2O/c1-4-19(5-2)8-6-7-18-11-12-9-13(16)15(20-3)14(17)10-12/h9-10,18H,4-8,11H2,1-3H3
InChIKeyJBZFECCQJZZXFK-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.82
Rot. Bonds9

About N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 29241597) has the molecular formula C15H24Cl2N2O and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID29241597
Molecular FormulaC15H24Cl2N2O
Molecular Weight319.28 g/mol
Exact Mass318.13
IUPAC NameN-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C15H24Cl2N2O/c1-4-19(5-2)8-6-7-18-11-12-9-13(16)15(20-3)14(17)10-12/h9-10,18H,4-8,11H2,1-3H3
InChIKeyJBZFECCQJZZXFK-UHFFFAOYSA-N
XLogP3.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.82
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

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215073
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241424
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 29241597) is N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is JBZFECCQJZZXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2N2O/c1-4-19(5-2)8-6-7-18-11-12-9-13(16)15(20-3)14(17)10-12/h9-10,18H,4-8,11H2,1-3H3.
What are the key properties of N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 319.28 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 29241597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).