N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride

C18H32Cl2N2 — CID 3069993

IUPACN-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNc1ccc(C2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C18H30N2.2ClH/c1-3-20(4-2)15-7-14-19-18-12-10-17(11-13-18)16-8-5-6-9-16;;/h10-13,16,19H,3-9,14-15H2,1-2H3;2*1H
InChIKeyINJIJNCFJPFMIY-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.33
Rot. Bonds8

About N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride

N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 3069993) has the molecular formula C18H32Cl2N2 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID3069993
Molecular FormulaC18H32Cl2N2
Molecular Weight347.37 g/mol
Exact Mass346.19
IUPAC NameN-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNc1ccc(C2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C18H30N2.2ClH/c1-3-20(4-2)15-7-14-19-18-12-10-17(11-13-18)16-8-5-6-9-16;;/h10-13,16,19H,3-9,14-15H2,1-2H3;2*1H
InChIKeyINJIJNCFJPFMIY-UHFFFAOYSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclopentylphenyl)-N',N'-diethylethane-1,2-diamine
CID 3069986
butane;N-(4-cyclopentylphenyl)-N'-methyl-N'-phosphanylpropane-1,3-diamine;ethane;methanamine;N-methylmethanamine;N-methyl-N-phosphanylmethanamine
CID 144563986
N'-(4-cyclohexylphenyl)butane-1,4-diamine
CID 115200971
N'-(cyclobutylmethyl)-N'-ethyl-N-phenylpropane-1,3-diamine
CID 107402188
N'-(4-cyclohexylphenyl)ethane-1,2-diamine
CID 82493726
4-[3-(diethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 43453969
N',N'-diethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propane-1,3-diamine
CID 43095798
1-(4-cyclobutylphenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 116506276
1-(4-cyclobutylphenyl)-N,N',N'-triethylpropane-1,3-diamine
CID 116506277
N'-(2-anilinoethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102994521
N-cyclopropyl-N',N'-diethylpropane-1,3-diamine
CID 60866749
3-[3-(diethylamino)propylamino]phenol
CID 83813650

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 3069993) is N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNc1ccc(C2CCCC2)cc1.Cl.Cl.
What is the InChIKey of N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is INJIJNCFJPFMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2.2ClH/c1-3-20(4-2)15-7-14-19-18-12-10-17(11-13-18)16-8-5-6-9-16;;/h10-13,16,19H,3-9,14-15H2,1-2H3;2*1H.
What are the key properties of N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 347.37 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 3069993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).