1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine

C13H28N4 — CID 110981525

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C13H28N4/c1-7-8-15-13(14-6)16-9-10-17(11(2)3)12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H2,14,15,16)
InChIKeyCXWRFSXFMGWUOK-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.46
Rot. Bonds7

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981525) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981525
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C13H28N4/c1-7-8-15-13(14-6)16-9-10-17(11(2)3)12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H2,14,15,16)
InChIKeyCXWRFSXFMGWUOK-UHFFFAOYSA-N
XLogP1.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine (CID 110981525) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is CXWRFSXFMGWUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-7-8-15-13(14-6)16-9-10-17(11(2)3)12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H2,14,15,16).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 240.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).