N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine

C11H20IN3 — CID 114503610

IUPACN-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
SMILESCCc1cc(CNCCCI)n(CC)n1
InChIInChI=1S/C11H20IN3/c1-3-10-8-11(15(4-2)14-10)9-13-7-5-6-12/h8,13H,3-7,9H2,1-2H3
InChIKeyTZWGVLFBHVIBMJ-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.38
Rot. Bonds7

About N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine

N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine (PubChem CID 114503610) has the molecular formula C11H20IN3 and a molecular weight of 321.21 g/mol. Its IUPAC name is N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine.

Molecular Properties

Compound NameN-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
PubChem CID114503610
Molecular FormulaC11H20IN3
Molecular Weight321.21 g/mol
Exact Mass321.07
IUPAC NameN-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
SMILESCCc1cc(CNCCCI)n(CC)n1
InChIInChI=1S/C11H20IN3/c1-3-10-8-11(15(4-2)14-10)9-13-7-5-6-12/h8,13H,3-7,9H2,1-2H3
InChIKeyTZWGVLFBHVIBMJ-UHFFFAOYSA-N
XLogP2.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
CID 107320052
N-[3-[(1,3-diethylpyrazol-5-yl)methylamino]propyl]methanesulfonamide
CID 106336236
N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427466
N-[(1,3-diethylpyrazol-5-yl)methyl]-1-(2,2-dimethylcyclopropyl)methanamine
CID 114108034
2-[2-[(1,3-diethylpyrazol-5-yl)methylamino]ethoxy]acetamide
CID 106237704
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272
2-[1-[[(1,3-diethylpyrazol-5-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114756258
1-[(1,3-diethylpyrazol-5-yl)methylamino]-2,4-dimethylpentan-2-ol
CID 66171847
N-[(1,3-diethylpyrazol-5-yl)methyl]piperidin-1-amine
CID 83013960
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
CID 107610899

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine?
The IUPAC name of N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine (CID 114503610) is N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine.
What is the SMILES notation for N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine?
The canonical SMILES for N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine is CCc1cc(CNCCCI)n(CC)n1.
What is the InChIKey of N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine?
The InChIKey is TZWGVLFBHVIBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20IN3/c1-3-10-8-11(15(4-2)14-10)9-13-7-5-6-12/h8,13H,3-7,9H2,1-2H3.
What are the key properties of N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine?
N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine has a molecular weight of 321.21 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine is sourced from PubChem (CID 114503610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).