N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate

C8H19N3O2 — CID 159588312

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate
SMILESC=CC(=O)OC.NCCNCCN
InChIInChI=1S/C4H13N3.C4H6O2/c5-1-3-7-4-2-6;1-3-4(5)6-2/h7H,1-6H2;3H,1H2,2H3
InChIKeyMJXJZJABZSQMJA-UHFFFAOYSA-N
MW189.26 g/mol
LogP-1.16
Rot. Bonds5

About N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate

N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate (PubChem CID 159588312) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate
PubChem CID159588312
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate
SMILESC=CC(=O)OC.NCCNCCN
InChIInChI=1S/C4H13N3.C4H6O2/c5-1-3-7-4-2-6;1-3-4(5)6-2/h7H,1-6H2;3H,1H2,2H3
InChIKeyMJXJZJABZSQMJA-UHFFFAOYSA-N
XLogP-1.16
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate (CID 159588312) is N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate is C=CC(=O)OC.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate?
The InChIKey is MJXJZJABZSQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3.C4H6O2/c5-1-3-7-4-2-6;1-3-4(5)6-2/h7H,1-6H2;3H,1H2,2H3.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate?
N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate has a molecular weight of 189.26 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;methyl prop-2-enoate is sourced from PubChem (CID 159588312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).