N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride

C13H28Cl2N4 — CID 126965686

IUPACN',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCC(C)Cn1nccc1CNCCCN(C)C.Cl.Cl
InChIInChI=1S/C13H26N4.2ClH/c1-12(2)11-17-13(6-8-15-17)10-14-7-5-9-16(3)4;;/h6,8,12,14H,5,7,9-11H2,1-4H3;2*1H
InChIKeyVRVCCDFJGDSZEY-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.42
Rot. Bonds8

About N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 126965686) has the molecular formula C13H28Cl2N4 and a molecular weight of 311.30 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID126965686
Molecular FormulaC13H28Cl2N4
Molecular Weight311.30 g/mol
Exact Mass310.17
IUPAC NameN',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCC(C)Cn1nccc1CNCCCN(C)C.Cl.Cl
InChIInChI=1S/C13H26N4.2ClH/c1-12(2)11-17-13(6-8-15-17)10-14-7-5-9-16(3)4;;/h6,8,12,14H,5,7,9-11H2,1-4H3;2*1H
InChIKeyVRVCCDFJGDSZEY-UHFFFAOYSA-N
XLogP2.42
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.42
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'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride (CID 126965686) is N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride is CC(C)Cn1nccc1CNCCCN(C)C.Cl.Cl.
What is the InChIKey of N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is VRVCCDFJGDSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4.2ClH/c1-12(2)11-17-13(6-8-15-17)10-14-7-5-9-16(3)4;;/h6,8,12,14H,5,7,9-11H2,1-4H3;2*1H.
What are the key properties of N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 311.30 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 126965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).