N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine

C19H36N4 — CID 67649302

IUPACN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
SMILESNCCNCCCCCCCCNCCNCc1ccccc1
InChIInChI=1S/C19H36N4/c20-12-15-21-13-8-3-1-2-4-9-14-22-16-17-23-18-19-10-6-5-7-11-19/h5-7,10-11,21-23H,1-4,8-9,12-18,20H2
InChIKeyMKCLVBLIYNCNFX-UHFFFAOYSA-N
MW320.52 g/mol
LogP2.25
Rot. Bonds16

About N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine

N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine (PubChem CID 67649302) has the molecular formula C19H36N4 and a molecular weight of 320.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
PubChem CID67649302
Molecular FormulaC19H36N4
Molecular Weight320.52 g/mol
Exact Mass320.29
IUPAC NameN-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
SMILESNCCNCCCCCCCCNCCNCc1ccccc1
InChIInChI=1S/C19H36N4/c20-12-15-21-13-8-3-1-2-4-9-14-22-16-17-23-18-19-10-6-5-7-11-19/h5-7,10-11,21-23H,1-4,8-9,12-18,20H2
InChIKeyMKCLVBLIYNCNFX-UHFFFAOYSA-N
XLogP2.25
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.25
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

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CID 11440858
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CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
CID 90351733
CID 90351733
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N'-benzyl-N-(3-silylpropyl)tridecane-1,13-diamine
CID 164972132
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
CID 14086599
N-benzyl-12-chlorododecan-1-amine
CID 175007443

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine (CID 67649302) is N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine is NCCNCCCCCCCCNCCNCc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine?
The InChIKey is MKCLVBLIYNCNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4/c20-12-15-21-13-8-3-1-2-4-9-14-22-16-17-23-18-19-10-6-5-7-11-19/h5-7,10-11,21-23H,1-4,8-9,12-18,20H2.
What are the key properties of N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine?
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine has a molecular weight of 320.52 g/mol, XLogP of 2.25, 16 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]octane-1,8-diamine is sourced from PubChem (CID 67649302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).