4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine

C11H18ClN3O — CID 106299901

IUPAC4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine
SMILESCn1ccc(CNC2(CCl)CCOCC2)n1
InChIInChI=1S/C11H18ClN3O/c1-15-5-2-10(14-15)8-13-11(9-12)3-6-16-7-4-11/h2,5,13H,3-4,6-9H2,1H3
InChIKeyXFHJRDCXAYUWPE-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.30
Rot. Bonds4

About 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine

4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine (PubChem CID 106299901) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine
PubChem CID106299901
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine
SMILESCn1ccc(CNC2(CCl)CCOCC2)n1
InChIInChI=1S/C11H18ClN3O/c1-15-5-2-10(14-15)8-13-11(9-12)3-6-16-7-4-11/h2,5,13H,3-4,6-9H2,1H3
InChIKeyXFHJRDCXAYUWPE-UHFFFAOYSA-N
XLogP1.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine (CID 106299901) is 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine is Cn1ccc(CNC2(CCl)CCOCC2)n1.
What is the InChIKey of 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine?
The InChIKey is XFHJRDCXAYUWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-15-5-2-10(14-15)8-13-11(9-12)3-6-16-7-4-11/h2,5,13H,3-4,6-9H2,1H3.
What are the key properties of 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine?
4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine has a molecular weight of 243.74 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine is sourced from PubChem (CID 106299901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).