propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine

C15H33N3O4 — CID 88654756

IUPACpropanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine
SMILESC=CCNCC(C)NCC(C)N.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C9H21N3.2C3H6O2/c1-4-5-11-7-9(3)12-6-8(2)10;2*1-2-3(4)5/h4,8-9,11-12H,1,5-7,10H2,2-3H3;2*2H2,1H3,(H,4,5)
InChIKeyYHBXPUSIFCLXDA-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.05
Rot. Bonds9

About propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine

propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine (PubChem CID 88654756) has the molecular formula C15H33N3O4 and a molecular weight of 319.45 g/mol. Its IUPAC name is propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Namepropanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine
PubChem CID88654756
Molecular FormulaC15H33N3O4
Molecular Weight319.45 g/mol
Exact Mass319.25
IUPAC Namepropanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine
SMILESC=CCNCC(C)NCC(C)N.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C9H21N3.2C3H6O2/c1-4-5-11-7-9(3)12-6-8(2)10;2*1-2-3(4)5/h4,8-9,11-12H,1,5-7,10H2,2-3H3;2*2H2,1H3,(H,4,5)
InChIKeyYHBXPUSIFCLXDA-UHFFFAOYSA-N
XLogP1.05
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine?
The IUPAC name of propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine (CID 88654756) is propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine.
What is the SMILES notation for propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine?
The canonical SMILES for propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine is C=CCNCC(C)NCC(C)N.CCC(=O)O.CCC(=O)O.
What is the InChIKey of propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine?
The InChIKey is YHBXPUSIFCLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.2C3H6O2/c1-4-5-11-7-9(3)12-6-8(2)10;2*1-2-3(4)5/h4,8-9,11-12H,1,5-7,10H2,2-3H3;2*2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine?
propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine has a molecular weight of 319.45 g/mol, XLogP of 1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine is sourced from PubChem (CID 88654756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).