N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

C13H28Cl2N4 — CID 126964368

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cn(C)nc1C.Cl.Cl
InChIInChI=1S/C13H26N4.2ClH/c1-5-17(6-2)9-7-8-14-10-13-11-16(4)15-12(13)3;;/h11,14H,5-10H2,1-4H3;2*1H
InChIKeyWINODBVMIYDZQC-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.39
Rot. Bonds8

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 126964368) has the molecular formula C13H28Cl2N4 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID126964368
Molecular FormulaC13H28Cl2N4
Molecular Weight311.30 g/mol
Exact Mass310.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cn(C)nc1C.Cl.Cl
InChIInChI=1S/C13H26N4.2ClH/c1-5-17(6-2)9-7-8-14-10-13-11-16(4)15-12(13)3;;/h11,14H,5-10H2,1-4H3;2*1H
InChIKeyWINODBVMIYDZQC-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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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Related Compounds

N',N'-diethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 122166054
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324881
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834
5-[(1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 103263035
N-[(1,3-dimethylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107007071
N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride
CID 126966604
N',N'-diethyl-N-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 28600418
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 126964368) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1cn(C)nc1C.Cl.Cl.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is WINODBVMIYDZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4.2ClH/c1-5-17(6-2)9-7-8-14-10-13-11-16(4)15-12(13)3;;/h11,14H,5-10H2,1-4H3;2*1H.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 311.30 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 126964368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).