6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one

C10H21N3O — CID 89312677

IUPAC6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(CN)CNCCN
InChIInChI=1S/C10H21N3O/c1-8(2)10(14)5-9(6-12)7-13-4-3-11/h9,13H,1,3-7,11-12H2,2H3
InChIKeyTYGLPHINTKLOON-UHFFFAOYSA-N
MW199.30 g/mol
LogP-0.36
Rot. Bonds8

About 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one

6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one (PubChem CID 89312677) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one
PubChem CID89312677
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(CN)CNCCN
InChIInChI=1S/C10H21N3O/c1-8(2)10(14)5-9(6-12)7-13-4-3-11/h9,13H,1,3-7,11-12H2,2H3
InChIKeyTYGLPHINTKLOON-UHFFFAOYSA-N
XLogP-0.36
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

5,5-difluoro-2-methylpent-1-en-3-one
CID 20610393
N'-(2-ethylbutyl)ethane-1,2-diamine
CID 59135539
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;2-methylprop-1-ene
CID 88832699
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
2-[(7-aminoheptylamino)methyl]propane-1,3-diamine
CID 159145188
1-(2-aminoethylamino)butane-2,3-dione
CID 57071284
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one?
The IUPAC name of 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one (CID 89312677) is 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one.
What is the SMILES notation for 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one?
The canonical SMILES for 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one is C=C(C)C(=O)CC(CN)CNCCN.
What is the InChIKey of 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one?
The InChIKey is TYGLPHINTKLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-8(2)10(14)5-9(6-12)7-13-4-3-11/h9,13H,1,3-7,11-12H2,2H3.
What are the key properties of 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one?
6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one has a molecular weight of 199.30 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-aminoethylamino)methyl]-2-methylhex-1-en-3-one is sourced from PubChem (CID 89312677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).