4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine

C12H24ClNO — CID 106299719

IUPAC4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine
SMILESCC(C)(C)CCNC1(CCl)CCOCC1
InChIInChI=1S/C12H24ClNO/c1-11(2,3)4-7-14-12(10-13)5-8-15-9-6-12/h14H,4-10H2,1-3H3
InChIKeyADXUHLJOYFZFSP-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.80
Rot. Bonds4

About 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine

4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine (PubChem CID 106299719) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine
PubChem CID106299719
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine
SMILESCC(C)(C)CCNC1(CCl)CCOCC1
InChIInChI=1S/C12H24ClNO/c1-11(2,3)4-7-14-12(10-13)5-8-15-9-6-12/h14H,4-10H2,1-3H3
InChIKeyADXUHLJOYFZFSP-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbutyl)oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine (CID 106299719) is 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine is CC(C)(C)CCNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine?
The InChIKey is ADXUHLJOYFZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-11(2,3)4-7-14-12(10-13)5-8-15-9-6-12/h14H,4-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine?
4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine has a molecular weight of 233.78 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine is sourced from PubChem (CID 106299719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).