[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate

C9H19N3O2 — CID 174684346

IUPAC[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ONCCNCCN
InChIInChI=1S/C9H19N3O2/c1-3-8(2)9(13)14-12-7-6-11-5-4-10/h3,11-12H,4-7,10H2,1-2H3
InChIKeyFABUIUAXQKJDIS-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.45
Rot. Bonds7

About [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate

[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate (PubChem CID 174684346) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate
PubChem CID174684346
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ONCCNCCN
InChIInChI=1S/C9H19N3O2/c1-3-8(2)9(13)14-12-7-6-11-5-4-10/h3,11-12H,4-7,10H2,1-2H3
InChIKeyFABUIUAXQKJDIS-UHFFFAOYSA-N
XLogP-0.45
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.45
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;2-methylprop-1-ene
CID 88832699
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
acetic acid;N-[2-(2-aminoethylamino)ethyl]hydroxylamine
CID 158884370
N'-(2-aminoethyl)ethane-1,2-diamine;ethaneperoxoic acid
CID 157318736
(2-aminoethylamino) acetate;hydrochloride
CID 174583759
(2-aminoethylamino) acetate;chromium
CID 88783044
(2-aminoethylamino) acetate;cadmium;dihydrate
CID 174988758

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate?
The IUPAC name of [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate (CID 174684346) is [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate?
The canonical SMILES for [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate is CC=C(C)C(=O)ONCCNCCN.
What is the InChIKey of [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate?
The InChIKey is FABUIUAXQKJDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-3-8(2)9(13)14-12-7-6-11-5-4-10/h3,11-12H,4-7,10H2,1-2H3.
What are the key properties of [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate?
[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate has a molecular weight of 201.27 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate is sourced from PubChem (CID 174684346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).