2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine

C13H30N4O — CID 142226775

IUPAC2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine
SMILESC=CCOCC(CNCC)NCCNCCCN
InChIInChI=1S/C13H30N4O/c1-3-10-18-12-13(11-15-4-2)17-9-8-16-7-5-6-14/h3,13,15-17H,1,4-12,14H2,2H3
InChIKeyVHKLFYZCEGJJNU-UHFFFAOYSA-N
MW258.41 g/mol
LogP-0.30
Rot. Bonds14

About 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine

2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine (PubChem CID 142226775) has the molecular formula C13H30N4O and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine
PubChem CID142226775
Molecular FormulaC13H30N4O
Molecular Weight258.41 g/mol
Exact Mass258.24
IUPAC Name2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine
SMILESC=CCOCC(CNCC)NCCNCCCN
InChIInChI=1S/C13H30N4O/c1-3-10-18-12-13(11-15-4-2)17-9-8-16-7-5-6-14/h3,13,15-17H,1,4-12,14H2,2H3
InChIKeyVHKLFYZCEGJJNU-UHFFFAOYSA-N
XLogP-0.30
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine?
The IUPAC name of 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine (CID 142226775) is 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine is C=CCOCC(CNCC)NCCNCCCN.
What is the InChIKey of 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine?
The InChIKey is VHKLFYZCEGJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O/c1-3-10-18-12-13(11-15-4-2)17-9-8-16-7-5-6-14/h3,13,15-17H,1,4-12,14H2,2H3.
What are the key properties of 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine?
2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine has a molecular weight of 258.41 g/mol, XLogP of -0.30, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-aminopropylamino)ethyl]-1-N-ethyl-3-prop-2-enoxypropane-1,2-diamine is sourced from PubChem (CID 142226775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).