N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine

C14H28N4 — CID 106558821

IUPACN',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nccn1CC(C)C
InChIInChI=1S/C14H28N4/c1-5-17(6-2)10-7-8-15-14-16-9-11-18(14)12-13(3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,15,16)
InChIKeyDJGZUFOKJYKYTP-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.68
Rot. Bonds9

About N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine

N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine (PubChem CID 106558821) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine
PubChem CID106558821
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC NameN',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nccn1CC(C)C
InChIInChI=1S/C14H28N4/c1-5-17(6-2)10-7-8-15-14-16-9-11-18(14)12-13(3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,15,16)
InChIKeyDJGZUFOKJYKYTP-UHFFFAOYSA-N
XLogP2.68
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine (CID 106558821) is N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine is CCN(CC)CCCNc1nccn1CC(C)C.
What is the InChIKey of N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine?
The InChIKey is DJGZUFOKJYKYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-5-17(6-2)10-7-8-15-14-16-9-11-18(14)12-13(3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,15,16).
What are the key properties of N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine?
N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine has a molecular weight of 252.41 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[1-(2-methylpropyl)imidazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 106558821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).