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

C10H21ClN2O — CID 106299643

IUPACN-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNC1(CCl)CCOCC1
InChIInChI=1S/C10H21ClN2O/c1-13(2)6-5-12-10(9-11)3-7-14-8-4-10/h12H,3-9H2,1-2H3
InChIKeyCPYABHFWYRQUMI-UHFFFAOYSA-N
MW220.74 g/mol
LogP0.93
Rot. Bonds5

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

N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 106299643) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID106299643
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNC1(CCl)CCOCC1
InChIInChI=1S/C10H21ClN2O/c1-13(2)6-5-12-10(9-11)3-7-14-8-4-10/h12H,3-9H2,1-2H3
InChIKeyCPYABHFWYRQUMI-UHFFFAOYSA-N
XLogP0.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 50.93
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'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 106299643) is N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is CPYABHFWYRQUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN2O/c1-13(2)6-5-12-10(9-11)3-7-14-8-4-10/h12H,3-9H2,1-2H3.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-(chloromethyl)oxan-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 220.74 g/mol, XLogP of 0.93, 5 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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 106299643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).