N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid

C10H23N2O4P — CID 86643588

IUPACN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid
SMILESC=CCNCCCCNCC=C.O=P(O)(O)O
InChIInChI=1S/C10H20N2.H3O4P/c1-3-7-11-9-5-6-10-12-8-4-2;1-5(2,3)4/h3-4,11-12H,1-2,5-10H2;(H3,1,2,3,4)
InChIKeyJPFXJOQPNNMDRR-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.39
Rot. Bonds9

About N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid

N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid (PubChem CID 86643588) has the molecular formula C10H23N2O4P and a molecular weight of 266.28 g/mol. Its IUPAC name is N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid.

Molecular Properties

Compound NameN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid
PubChem CID86643588
Molecular FormulaC10H23N2O4P
Molecular Weight266.28 g/mol
Exact Mass266.14
IUPAC NameN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid
SMILESC=CCNCCCCNCC=C.O=P(O)(O)O
InChIInChI=1S/C10H20N2.H3O4P/c1-3-7-11-9-5-6-10-12-8-4-2;1-5(2,3)4/h3-4,11-12H,1-2,5-10H2;(H3,1,2,3,4)
InChIKeyJPFXJOQPNNMDRR-UHFFFAOYSA-N
XLogP0.39
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.39
H-Bond Donors ≤ 55
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'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid?
The IUPAC name of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid (CID 86643588) is N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid.
What is the SMILES notation for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid?
The canonical SMILES for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid is C=CCNCCCCNCC=C.O=P(O)(O)O.
What is the InChIKey of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid?
The InChIKey is JPFXJOQPNNMDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.H3O4P/c1-3-7-11-9-5-6-10-12-8-4-2;1-5(2,3)4/h3-4,11-12H,1-2,5-10H2;(H3,1,2,3,4).
What are the key properties of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid?
N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid has a molecular weight of 266.28 g/mol, XLogP of 0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphoric acid is sourced from PubChem (CID 86643588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).