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

C16H22IN3O — CID 63070596

IUPACN-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(C)c(Oc2ccc(I)cc2)c1CNCC(C)C
InChIInChI=1S/C16H22IN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-13(17)6-8-14/h5-8,11,18H,9-10H2,1-4H3
InChIKeyMPHUHYHGTQCTIU-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.87
Rot. Bonds6

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

N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 63070596) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID63070596
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC NameN-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(C)c(Oc2ccc(I)cc2)c1CNCC(C)C
InChIInChI=1S/C16H22IN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-13(17)6-8-14/h5-8,11,18H,9-10H2,1-4H3
InChIKeyMPHUHYHGTQCTIU-UHFFFAOYSA-N
XLogP3.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 63070596) is N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1nn(C)c(Oc2ccc(I)cc2)c1CNCC(C)C.
What is the InChIKey of N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is MPHUHYHGTQCTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-13(17)6-8-14/h5-8,11,18H,9-10H2,1-4H3.
What are the key properties of N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 399.28 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63070596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).