N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine

C12H30N6 — CID 90471447

IUPACN'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine
SMILESCC(N)N1CCN(C(C)NCCNCCN)CC1
InChIInChI=1S/C12H30N6/c1-11(14)17-7-9-18(10-8-17)12(2)16-6-5-15-4-3-13/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyLQCOKOMCTFZCFB-UHFFFAOYSA-N
MW258.41 g/mol
LogP-1.61
Rot. Bonds8

About N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine

N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine (PubChem CID 90471447) has the molecular formula C12H30N6 and a molecular weight of 258.41 g/mol. Its IUPAC name is N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine
PubChem CID90471447
Molecular FormulaC12H30N6
Molecular Weight258.41 g/mol
Exact Mass258.25
IUPAC NameN'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine
SMILESCC(N)N1CCN(C(C)NCCNCCN)CC1
InChIInChI=1S/C12H30N6/c1-11(14)17-7-9-18(10-8-17)12(2)16-6-5-15-4-3-13/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyLQCOKOMCTFZCFB-UHFFFAOYSA-N
XLogP-1.61
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 5-1.61
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine (CID 90471447) is N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine is CC(N)N1CCN(C(C)NCCNCCN)CC1.
What is the InChIKey of N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The InChIKey is LQCOKOMCTFZCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6/c1-11(14)17-7-9-18(10-8-17)12(2)16-6-5-15-4-3-13/h11-12,15-16H,3-10,13-14H2,1-2H3.
What are the key properties of N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine has a molecular weight of 258.41 g/mol, XLogP of -1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-[4-(1-aminoethyl)piperazin-1-yl]ethylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 90471447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).