N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid

C9H23N2O4P — CID 87188891

IUPACN',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid
SMILESC=CCNCCN(CC)CC.O=P(O)(O)O
InChIInChI=1S/C9H20N2.H3O4P/c1-4-7-10-8-9-11(5-2)6-3;1-5(2,3)4/h4,10H,1,5-9H2,2-3H3;(H3,1,2,3,4)
InChIKeySDWFTBDFYOBSIU-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.18
Rot. Bonds7

About N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid

N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid (PubChem CID 87188891) has the molecular formula C9H23N2O4P and a molecular weight of 254.27 g/mol. Its IUPAC name is N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid.

Molecular Properties

Compound NameN',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid
PubChem CID87188891
Molecular FormulaC9H23N2O4P
Molecular Weight254.27 g/mol
Exact Mass254.14
IUPAC NameN',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid
SMILESC=CCNCCN(CC)CC.O=P(O)(O)O
InChIInChI=1S/C9H20N2.H3O4P/c1-4-7-10-8-9-11(5-2)6-3;1-5(2,3)4/h4,10H,1,5-9H2,2-3H3;(H3,1,2,3,4)
InChIKeySDWFTBDFYOBSIU-UHFFFAOYSA-N
XLogP0.18
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid?
The IUPAC name of N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid (CID 87188891) is N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid.
What is the SMILES notation for N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid?
The canonical SMILES for N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid is C=CCNCCN(CC)CC.O=P(O)(O)O.
What is the InChIKey of N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid?
The InChIKey is SDWFTBDFYOBSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.H3O4P/c1-4-7-10-8-9-11(5-2)6-3;1-5(2,3)4/h4,10H,1,5-9H2,2-3H3;(H3,1,2,3,4).
What are the key properties of N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid?
N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid has a molecular weight of 254.27 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-prop-2-enylethane-1,2-diamine;phosphoric acid is sourced from PubChem (CID 87188891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).