N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

C15H20IN3O — CID 43479834

IUPACN-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccccc1I
InChIInChI=1S/C15H20IN3O/c1-4-9-17-10-12-11(2)18-19(3)15(12)20-14-8-6-5-7-13(14)16/h5-8,17H,4,9-10H2,1-3H3
InChIKeyNCJFSAYZFHDIBB-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.63
Rot. Bonds6

About N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 43479834) has the molecular formula C15H20IN3O and a molecular weight of 385.25 g/mol. Its IUPAC name is N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID43479834
Molecular FormulaC15H20IN3O
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC NameN-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccccc1I
InChIInChI=1S/C15H20IN3O/c1-4-9-17-10-12-11(2)18-19(3)15(12)20-14-8-6-5-7-13(14)16/h5-8,17H,4,9-10H2,1-3H3
InChIKeyNCJFSAYZFHDIBB-UHFFFAOYSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 43479834) is N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Oc1ccccc1I.
What is the InChIKey of N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is NCJFSAYZFHDIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O/c1-4-9-17-10-12-11(2)18-19(3)15(12)20-14-8-6-5-7-13(14)16/h5-8,17H,4,9-10H2,1-3H3.
What are the key properties of N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 385.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 43479834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).