1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C14H29F3N4 — CID 109472021

IUPAC1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C14H29F3N4/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17/h4-12H2,1-3H3,(H2,18,19,20)
InChIKeyUPVMYQYXOIGEBQ-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.62
Rot. Bonds10

About 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472021) has the molecular formula C14H29F3N4 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472021
Molecular FormulaC14H29F3N4
Molecular Weight310.41 g/mol
Exact Mass310.23
IUPAC Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C14H29F3N4/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17/h4-12H2,1-3H3,(H2,18,19,20)
InChIKeyUPVMYQYXOIGEBQ-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472021) is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is UPVMYQYXOIGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17/h4-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 310.41 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).