N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine

C12H25ClN2O — CID 106299672

IUPACN-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(CCl)CCOCC1
InChIInChI=1S/C12H25ClN2O/c1-3-15(4-2)8-7-14-12(11-13)5-9-16-10-6-12/h14H,3-11H2,1-2H3
InChIKeyCCNJDRAJZJVKJA-UHFFFAOYSA-N
MW248.80 g/mol
LogP1.71
Rot. Bonds7

About N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine

N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 106299672) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID106299672
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(CCl)CCOCC1
InChIInChI=1S/C12H25ClN2O/c1-3-15(4-2)8-7-14-12(11-13)5-9-16-10-6-12/h14H,3-11H2,1-2H3
InChIKeyCCNJDRAJZJVKJA-UHFFFAOYSA-N
XLogP1.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine (CID 106299672) is N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is CCNJDRAJZJVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O/c1-3-15(4-2)8-7-14-12(11-13)5-9-16-10-6-12/h14H,3-11H2,1-2H3.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 248.80 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 106299672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).