1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine

C14H30N4 — CID 111691844

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C14H30N4/c1-11(2)10-17-14(15)16-8-7-9-18(12(3)4)13(5)6/h12-13H,1,7-10H2,2-6H3,(H3,15,16,17)
InChIKeyPKSAQJMEWCHNEQ-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.98
Rot. Bonds8

About 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111691844) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111691844
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C14H30N4/c1-11(2)10-17-14(15)16-8-7-9-18(12(3)4)13(5)6/h12-13H,1,7-10H2,2-6H3,(H3,15,16,17)
InChIKeyPKSAQJMEWCHNEQ-UHFFFAOYSA-N
XLogP1.98
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)amino]propyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine (CID 111691844) is 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is PKSAQJMEWCHNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-11(2)10-17-14(15)16-8-7-9-18(12(3)4)13(5)6/h12-13H,1,7-10H2,2-6H3,(H3,15,16,17).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 254.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111691844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).