N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride

C14H30Cl2N4 — CID 126966604

IUPACN',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1cn(C(C)C)nc1C.Cl.Cl
InChIInChI=1S/C14H28N4.2ClH/c1-6-17(7-2)9-8-15-10-14-11-18(12(3)4)16-13(14)5;;/h11-12,15H,6-10H2,1-5H3;2*1H
InChIKeyRBYCRCPSOCTSMU-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.05
Rot. Bonds8

About N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 126966604) has the molecular formula C14H30Cl2N4 and a molecular weight of 325.33 g/mol. Its IUPAC name is N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride
PubChem CID126966604
Molecular FormulaC14H30Cl2N4
Molecular Weight325.33 g/mol
Exact Mass324.18
IUPAC NameN',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1cn(C(C)C)nc1C.Cl.Cl
InChIInChI=1S/C14H28N4.2ClH/c1-6-17(7-2)9-8-15-10-14-11-18(12(3)4)16-13(14)5;;/h11-12,15H,6-10H2,1-5H3;2*1H
InChIKeyRBYCRCPSOCTSMU-UHFFFAOYSA-N
XLogP3.05
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.05
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-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834
N',N'-diethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 122166054
N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(1-propylpyrazol-3-yl)methanamine;hydrochloride
CID 126966916
N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 122167495
1-(difluoromethyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-3-amine;hydrochloride
CID 126967496
1-(difluoromethyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 122167539
3-methyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-propylpyrazol-4-amine
CID 122167543
3-methyl-1-propan-2-yl-N-propylpyrazol-4-amine;hydrochloride
CID 126964438
1,5-dimethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 122167521
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-methyl-1-propan-2-ylpyrazol-4-amine
CID 122167187
N',N'-diethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethane-1,2-diamine
CID 79605149

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride (CID 126966604) is N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1cn(C(C)C)nc1C.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is RBYCRCPSOCTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4.2ClH/c1-6-17(7-2)9-8-15-10-14-11-18(12(3)4)16-13(14)5;;/h11-12,15H,6-10H2,1-5H3;2*1H.
What are the key properties of N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 325.33 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 126966604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).