3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine

C14H22N2O — CID 117041035

IUPAC3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine
SMILESCN(CCC1CCOCC1)c1cccc(N)c1
InChIInChI=1S/C14H22N2O/c1-16(14-4-2-3-13(15)11-14)8-5-12-6-9-17-10-7-12/h2-4,11-12H,5-10,15H2,1H3
InChIKeyIEXZDZPASKOSKD-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.52
Rot. Bonds4

About 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine

3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine (PubChem CID 117041035) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine
PubChem CID117041035
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine
SMILESCN(CCC1CCOCC1)c1cccc(N)c1
InChIInChI=1S/C14H22N2O/c1-16(14-4-2-3-13(15)11-14)8-5-12-6-9-17-10-7-12/h2-4,11-12H,5-10,15H2,1H3
InChIKeyIEXZDZPASKOSKD-UHFFFAOYSA-N
XLogP2.52
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine (CID 117041035) is 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine is CN(CCC1CCOCC1)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine?
The InChIKey is IEXZDZPASKOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-16(14-4-2-3-13(15)11-14)8-5-12-6-9-17-10-7-12/h2-4,11-12H,5-10,15H2,1H3.
What are the key properties of 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine?
3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine has a molecular weight of 234.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 117041035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).