3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate

C8H20N2O3 — CID 18401215

IUPAC3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate
SMILESCN(C)CCCNCC(O)C=O.O
InChIInChI=1S/C8H18N2O2.H2O/c1-10(2)5-3-4-9-6-8(12)7-11;/h7-9,12H,3-6H2,1-2H3;1H2
InChIKeyBNFMSDUWISODSC-UHFFFAOYSA-N
MW192.26 g/mol
LogP-1.74
Rot. Bonds7

About 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate

3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate (PubChem CID 18401215) has the molecular formula C8H20N2O3 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate
PubChem CID18401215
Molecular FormulaC8H20N2O3
Molecular Weight192.26 g/mol
Exact Mass192.15
IUPAC Name3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate
SMILESCN(C)CCCNCC(O)C=O.O
InChIInChI=1S/C8H18N2O2.H2O/c1-10(2)5-3-4-9-6-8(12)7-11;/h7-9,12H,3-6H2,1-2H3;1H2
InChIKeyBNFMSDUWISODSC-UHFFFAOYSA-N
XLogP-1.74
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate (CID 18401215) is 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate is CN(C)CCCNCC(O)C=O.O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate?
The InChIKey is BNFMSDUWISODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2.H2O/c1-10(2)5-3-4-9-6-8(12)7-11;/h7-9,12H,3-6H2,1-2H3;1H2.
What are the key properties of 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate?
3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate has a molecular weight of 192.26 g/mol, XLogP of -1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-2-hydroxypropanal;hydrate is sourced from PubChem (CID 18401215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).