N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol

C12H31N3O2 — CID 91346771

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol
SMILESCCCCOCC(O)CC.NCCNCCN
InChIInChI=1S/C8H18O2.C4H13N3/c1-3-5-6-10-7-8(9)4-2;5-1-3-7-4-2-6/h8-9H,3-7H2,1-2H3;7H,1-6H2
InChIKeyNEKMQPUPZINRMO-UHFFFAOYSA-N
MW249.40 g/mol
LogP0.07
Rot. Bonds10

About N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol

N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol (PubChem CID 91346771) has the molecular formula C12H31N3O2 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol
PubChem CID91346771
Molecular FormulaC12H31N3O2
Molecular Weight249.40 g/mol
Exact Mass249.24
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol
SMILESCCCCOCC(O)CC.NCCNCCN
InChIInChI=1S/C8H18O2.C4H13N3/c1-3-5-6-10-7-8(9)4-2;5-1-3-7-4-2-6/h8-9H,3-7H2,1-2H3;7H,1-6H2
InChIKeyNEKMQPUPZINRMO-UHFFFAOYSA-N
XLogP0.07
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol (CID 91346771) is N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol is CCCCOCC(O)CC.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol?
The InChIKey is NEKMQPUPZINRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H13N3/c1-3-5-6-10-7-8(9)4-2;5-1-3-7-4-2-6/h8-9H,3-7H2,1-2H3;7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol?
N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol has a molecular weight of 249.40 g/mol, XLogP of 0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol is sourced from PubChem (CID 91346771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).