N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine

C22H52N6 — CID 134398360

IUPACN',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine
SMILESCCN(CCNCCN)CCC(CCCCC(C)C)CCN(CCN)CCN
InChIInChI=1S/C22H52N6/c1-4-27(20-15-26-14-11-23)16-9-22(8-6-5-7-21(2)3)10-17-28(18-12-24)19-13-25/h21-22,26H,4-20,23-25H2,1-3H3
InChIKeyIRUSRYKPEJJYEF-UHFFFAOYSA-N
MW400.70 g/mol
LogP1.69
Rot. Bonds21

About N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine

N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine (PubChem CID 134398360) has the molecular formula C22H52N6 and a molecular weight of 400.70 g/mol. Its IUPAC name is N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine
PubChem CID134398360
Molecular FormulaC22H52N6
Molecular Weight400.70 g/mol
Exact Mass400.43
IUPAC NameN',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine
SMILESCCN(CCNCCN)CCC(CCCCC(C)C)CCN(CCN)CCN
InChIInChI=1S/C22H52N6/c1-4-27(20-15-26-14-11-23)16-9-22(8-6-5-7-21(2)3)10-17-28(18-12-24)19-13-25/h21-22,26H,4-20,23-25H2,1-3H3
InChIKeyIRUSRYKPEJJYEF-UHFFFAOYSA-N
XLogP1.69
TPSA96.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 146523021
N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 171053693
N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145003795
N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N'-[2-(ethylamino)ethyl]ethane-1,2-diamine
CID 160516992
N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 159625881
N-(4-methylpentyl)-N',N'-dipropylethane-1,2-diamine
CID 62574119
N'-[2-[2-[2-aminoethyl-[2-(ethylamino)ethyl]amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145374595
1-N-(2-aminoethyl)-1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine
CID 153410752
N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 159788489
N'-ethyl-N-methyl-N'-(4-methylpentyl)ethane-1,2-diamine
CID 134316858
N'-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]ethyl]amino]ethyl-[2-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]propane-1,3-diamine
CID 59115025
N'-[2-(dibutylamino)ethyl]ethane-1,2-diamine
CID 54322779

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine?
The IUPAC name of N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine (CID 134398360) is N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine.
What is the SMILES notation for N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine?
The canonical SMILES for N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine is CCN(CCNCCN)CCC(CCCCC(C)C)CCN(CCN)CCN.
What is the InChIKey of N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine?
The InChIKey is IRUSRYKPEJJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H52N6/c1-4-27(20-15-26-14-11-23)16-9-22(8-6-5-7-21(2)3)10-17-28(18-12-24)19-13-25/h21-22,26H,4-20,23-25H2,1-3H3.
What are the key properties of N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine?
N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine has a molecular weight of 400.70 g/mol, XLogP of 1.69, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]-N-ethyl-3-(5-methylhexyl)pentane-1,5-diamine is sourced from PubChem (CID 134398360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).