N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine

C14H28N4 — CID 102810436

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCCc1nn(C)cc1CNCCCNCC(C)C
InChIInChI=1S/C14H28N4/c1-5-14-13(11-18(4)17-14)10-16-8-6-7-15-9-12(2)3/h11-12,15-16H,5-10H2,1-4H3
InChIKeyXNYIAZAUPOHZRI-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.71
Rot. Bonds9

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 102810436) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
PubChem CID102810436
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCCc1nn(C)cc1CNCCCNCC(C)C
InChIInChI=1S/C14H28N4/c1-5-14-13(11-18(4)17-14)10-16-8-6-7-15-9-12(2)3/h11-12,15-16H,5-10H2,1-4H3
InChIKeyXNYIAZAUPOHZRI-UHFFFAOYSA-N
XLogP1.71
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,4-dimethylpentan-1-amine
CID 114200176
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 112549169
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 112549530
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 112549208
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 115885360
3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112670019
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 112549263

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine (CID 102810436) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine is CCc1nn(C)cc1CNCCCNCC(C)C.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The InChIKey is XNYIAZAUPOHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-5-14-13(11-18(4)17-14)10-16-8-6-7-15-9-12(2)3/h11-12,15-16H,5-10H2,1-4H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 252.41 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 102810436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).