N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

C16H27Cl3N2 — CID 17215246

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNC/C=C/c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C16H25ClN2.2ClH/c1-3-19(4-2)14-6-13-18-12-5-7-15-8-10-16(17)11-9-15;;/h5,7-11,18H,3-4,6,12-14H2,1-2H3;2*1H/b7-5+;;
InChIKeyGBKMGVYBTCYJFG-WVKUUHRJSA-N
MW353.76 g/mol
LogP4.52
Rot. Bonds9

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215246) has the molecular formula C16H27Cl3N2 and a molecular weight of 353.76 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215246
Molecular FormulaC16H27Cl3N2
Molecular Weight353.76 g/mol
Exact Mass352.12
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNC/C=C/c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C16H25ClN2.2ClH/c1-3-19(4-2)14-6-13-18-12-5-7-15-8-10-16(17)11-9-15;;/h5,7-11,18H,3-4,6,12-14H2,1-2H3;2*1H/b7-5+;;
InChIKeyGBKMGVYBTCYJFG-WVKUUHRJSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 54.52
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

Clofilium
CID 2798
4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridine
CID 185717
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridinium chloride
CID 2723612
N-[3-(4-chlorophenyl)-4-methylpentyl]-1-methylpiperidin-4-amine
CID 17583254
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
LY 97119
CID 194450
N-[2-(4-chlorophenyl)ethyl]-1-methylpiperidin-4-amine
CID 2846508
N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 29048070
2-(4-Chlorophenyl)-N-methylethan-1-amine
CID 13589773
Benzenemethanamine, N-butyl-4-chloro-
CID 485399
Propylamine, 3-(p-chlorophenyl)-N,N-dimethyl-, hydrochloride
CID 115924

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17215246) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNC/C=C/c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is GBKMGVYBTCYJFG-WVKUUHRJSA-N. The full InChI is InChI=1S/C16H25ClN2.2ClH/c1-3-19(4-2)14-6-13-18-12-5-7-15-8-10-16(17)11-9-15;;/h5,7-11,18H,3-4,6,12-14H2,1-2H3;2*1H/b7-5+;;.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 353.76 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).