2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid

C14H33N5O2 — CID 71583012

IUPAC2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid
SMILESCC(C)NC(=NCCCNCCCN)NC(C)C.O=CO
InChIInChI=1S/C13H31N5.CH2O2/c1-11(2)17-13(18-12(3)4)16-10-6-9-15-8-5-7-14;2-1-3/h11-12,15H,5-10,14H2,1-4H3,(H2,16,17,18);1H,(H,2,3)
InChIKeyQMIFYSMHERPBPX-UHFFFAOYSA-N
MW303.45 g/mol
LogP0.37
Rot. Bonds9

About 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid

2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid (PubChem CID 71583012) has the molecular formula C14H33N5O2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid.

Molecular Properties

Compound Name2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid
PubChem CID71583012
Molecular FormulaC14H33N5O2
Molecular Weight303.45 g/mol
Exact Mass303.26
IUPAC Name2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid
SMILESCC(C)NC(=NCCCNCCCN)NC(C)C.O=CO
InChIInChI=1S/C13H31N5.CH2O2/c1-11(2)17-13(18-12(3)4)16-10-6-9-15-8-5-7-14;2-1-3/h11-12,15H,5-10,14H2,1-4H3,(H2,16,17,18);1H,(H,2,3)
InChIKeyQMIFYSMHERPBPX-UHFFFAOYSA-N
XLogP0.37
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid?
The IUPAC name of 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid (CID 71583012) is 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid.
What is the SMILES notation for 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid?
The canonical SMILES for 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid is CC(C)NC(=NCCCNCCCN)NC(C)C.O=CO.
What is the InChIKey of 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid?
The InChIKey is QMIFYSMHERPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5.CH2O2/c1-11(2)17-13(18-12(3)4)16-10-6-9-15-8-5-7-14;2-1-3/h11-12,15H,5-10,14H2,1-4H3,(H2,16,17,18);1H,(H,2,3).
What are the key properties of 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid?
2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid has a molecular weight of 303.45 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropylamino)propyl]-1,3-di(propan-2-yl)guanidine;formic acid is sourced from PubChem (CID 71583012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).