4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine

C13H25ClN2O — CID 106299940

IUPAC4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine
SMILESClCC1(NCCCN2CCCC2)CCOCC1
InChIInChI=1S/C13H25ClN2O/c14-12-13(4-10-17-11-5-13)15-6-3-9-16-7-1-2-8-16/h15H,1-12H2
InChIKeyCZEKTHARQLNVRH-UHFFFAOYSA-N
MW260.81 g/mol
LogP1.85
Rot. Bonds6

About 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine

4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine (PubChem CID 106299940) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine
PubChem CID106299940
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine
SMILESClCC1(NCCCN2CCCC2)CCOCC1
InChIInChI=1S/C13H25ClN2O/c14-12-13(4-10-17-11-5-13)15-6-3-9-16-7-1-2-8-16/h15H,1-12H2
InChIKeyCZEKTHARQLNVRH-UHFFFAOYSA-N
XLogP1.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 51.85
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'}

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Related Compounds

4-(chloromethyl)-N-(cyclopropylmethyl)oxan-4-amine
CID 106299637
4-(chloromethyl)-N-(3-methylbutyl)oxan-4-amine
CID 106299641
N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 106299643
4-(chloromethyl)-N-pentyloxan-4-amine
CID 106299646
4-(chloromethyl)-N-cyclopentyloxan-4-amine
CID 106299670
N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine
CID 106299672
4-(chloromethyl)-N-propyloxan-4-amine
CID 106299711
4-(chloromethyl)-N-hexyloxan-4-amine
CID 106299716
4-(chloromethyl)-N-(3,3-dimethylbutyl)oxan-4-amine
CID 106299719
N-butyl-4-(chloromethyl)oxan-4-amine
CID 106299722
4-(chloromethyl)-N-ethyloxan-4-amine
CID 106299783
4-(chloromethyl)-N-(2-methylbutyl)oxan-4-amine
CID 106299805

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine (CID 106299940) is 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine is ClCC1(NCCCN2CCCC2)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine?
The InChIKey is CZEKTHARQLNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O/c14-12-13(4-10-17-11-5-13)15-6-3-9-16-7-1-2-8-16/h15H,1-12H2.
What are the key properties of 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine?
4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine has a molecular weight of 260.81 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3-pyrrolidin-1-ylpropyl)oxan-4-amine is sourced from PubChem (CID 106299940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).