but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate

C12H22N2O2 — CID 177012747

IUPACbut-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate
SMILESC#CCCOC(=O)CCNCCCN(C)C
InChIInChI=1S/C12H22N2O2/c1-4-5-11-16-12(15)7-9-13-8-6-10-14(2)3/h1,13H,5-11H2,2-3H3
InChIKeyXIDNJJKMGIHAQJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds9

About but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate

but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate (PubChem CID 177012747) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate.

Molecular Properties

Compound Namebut-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate
PubChem CID177012747
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namebut-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate
SMILESC#CCCOC(=O)CCNCCCN(C)C
InChIInChI=1S/C12H22N2O2/c1-4-5-11-16-12(15)7-9-13-8-6-10-14(2)3/h1,13H,5-11H2,2-3H3
InChIKeyXIDNJJKMGIHAQJ-UHFFFAOYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
3-[4-(dimethylamino)butylamino]propyl pentanoate
CID 174293227
propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
but-3-ynyl 3-aminopropanoate
CID 50938564
3-[3-(dimethylamino)propylamino]-N-methylpropanamide
CID 62325498
3-(hex-5-ynylamino)-N,N-dimethylpropanamide
CID 106211989
2-[2-[2-[2-[3-[3-(dimethylamino)propyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880575
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid
CID 177012739

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate?
The IUPAC name of but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate (CID 177012747) is but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate.
What is the SMILES notation for but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate?
The canonical SMILES for but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate is C#CCCOC(=O)CCNCCCN(C)C.
What is the InChIKey of but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate?
The InChIKey is XIDNJJKMGIHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-5-11-16-12(15)7-9-13-8-6-10-14(2)3/h1,13H,5-11H2,2-3H3.
What are the key properties of but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate?
but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate has a molecular weight of 226.32 g/mol, XLogP of 0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate is sourced from PubChem (CID 177012747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).