N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride

C14H30Cl4N4 — CID 11440858

IUPACN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCNCCCNCCNCc1ccccc1
InChIInChI=1S/C14H26N4.4ClH/c15-7-10-16-8-4-9-17-11-12-18-13-14-5-2-1-3-6-14;;;;/h1-3,5-6,16-18H,4,7-13,15H2;4*1H
InChIKeyNDOUHVBXRSXPJR-UHFFFAOYSA-N
MW396.23 g/mol
LogP1.99
Rot. Bonds11

About N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride

N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride (PubChem CID 11440858) has the molecular formula C14H30Cl4N4 and a molecular weight of 396.23 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
PubChem CID11440858
Molecular FormulaC14H30Cl4N4
Molecular Weight396.23 g/mol
Exact Mass394.12
IUPAC NameN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCNCCCNCCNCc1ccccc1
InChIInChI=1S/C14H26N4.4ClH/c15-7-10-16-8-4-9-17-11-12-18-13-14-5-2-1-3-6-14;;;;/h1-3,5-6,16-18H,4,7-13,15H2;4*1H
InChIKeyNDOUHVBXRSXPJR-UHFFFAOYSA-N
XLogP1.99
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
CID 131737047
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
CID 90351733
CID 90351733
N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
CID 14086599
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride?
The IUPAC name of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride (CID 11440858) is N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCNCCCNCCNCc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride?
The InChIKey is NDOUHVBXRSXPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4.4ClH/c15-7-10-16-8-4-9-17-11-12-18-13-14-5-2-1-3-6-14;;;;/h1-3,5-6,16-18H,4,7-13,15H2;4*1H.
What are the key properties of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride?
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride has a molecular weight of 396.23 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride is sourced from PubChem (CID 11440858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).