N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine

C17H29ClN2 — CID 43102215

IUPACN-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCC(NCCCN(CC)CC)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-4-8-17(15-9-11-16(18)12-10-15)19-13-7-14-20(5-2)6-3/h9-12,17,19H,4-8,13-14H2,1-3H3
InChIKeyGKUUEHYEFDENAM-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.50
Rot. Bonds10

About N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine

N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 43102215) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID43102215
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC NameN-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCC(NCCCN(CC)CC)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-4-8-17(15-9-11-16(18)12-10-15)19-13-7-14-20(5-2)6-3/h9-12,17,19H,4-8,13-14H2,1-3H3
InChIKeyGKUUEHYEFDENAM-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.50
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'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
4-[1-(4-chlorophenyl)butylamino]butanamide
CID 60863570
N-[3-[1-(4-chlorophenyl)butylamino]propyl]methanesulfonamide
CID 103776590
1-(4-chlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 43200651
1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562
3-(4-chlorophenyl)-3-(propylamino)propan-1-ol
CID 64813025
N',N'-diethyl-N-[1-(4-ethylphenyl)propyl]propane-1,3-diamine
CID 43309958
1-(4-chlorophenyl)-N-propyloctan-1-amine
CID 43494757
N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040410
2-[1-(4-chlorophenyl)butylamino]-N,N-diethylacetamide
CID 115712612
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
1-(4-chlorophenyl)-N-(2-cyclopentylethyl)butan-1-amine
CID 63450134

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine (CID 43102215) is N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine is CCCC(NCCCN(CC)CC)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is GKUUEHYEFDENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-4-8-17(15-9-11-16(18)12-10-15)19-13-7-14-20(5-2)6-3/h9-12,17,19H,4-8,13-14H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine?
N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 43102215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).