1,3-di(propan-2-yl)-2-prop-2-enylguanidine

C10H21N3 — CID 59816768

IUPAC1,3-di(propan-2-yl)-2-prop-2-enylguanidine
SMILESC=CCN=C(NC(C)C)NC(C)C
InChIInChI=1S/C10H21N3/c1-6-7-11-10(12-8(2)3)13-9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,11,12,13)
InChIKeyUPEJMAIFPVYVCF-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.52
Rot. Bonds4

About 1,3-di(propan-2-yl)-2-prop-2-enylguanidine

1,3-di(propan-2-yl)-2-prop-2-enylguanidine (PubChem CID 59816768) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-2-prop-2-enylguanidine.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-2-prop-2-enylguanidine
PubChem CID59816768
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name1,3-di(propan-2-yl)-2-prop-2-enylguanidine
SMILESC=CCN=C(NC(C)C)NC(C)C
InChIInChI=1S/C10H21N3/c1-6-7-11-10(12-8(2)3)13-9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,11,12,13)
InChIKeyUPEJMAIFPVYVCF-UHFFFAOYSA-N
XLogP1.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3-di(propan-2-yl)-2-prop-2-enylguanidine?
The IUPAC name of 1,3-di(propan-2-yl)-2-prop-2-enylguanidine (CID 59816768) is 1,3-di(propan-2-yl)-2-prop-2-enylguanidine.
What is the SMILES notation for 1,3-di(propan-2-yl)-2-prop-2-enylguanidine?
The canonical SMILES for 1,3-di(propan-2-yl)-2-prop-2-enylguanidine is C=CCN=C(NC(C)C)NC(C)C.
What is the InChIKey of 1,3-di(propan-2-yl)-2-prop-2-enylguanidine?
The InChIKey is UPEJMAIFPVYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-6-7-11-10(12-8(2)3)13-9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,11,12,13).
What are the key properties of 1,3-di(propan-2-yl)-2-prop-2-enylguanidine?
1,3-di(propan-2-yl)-2-prop-2-enylguanidine has a molecular weight of 183.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-2-prop-2-enylguanidine is sourced from PubChem (CID 59816768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).