3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine

C12H18N2O — CID 107135022

IUPAC3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
SMILESCN(c1cccc(N)c1)C1CCCOC1
InChIInChI=1S/C12H18N2O/c1-14(12-6-3-7-15-9-12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9,13H2,1H3
InChIKeyVFWFKGCUTHMSLB-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.88
Rot. Bonds2

About 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine

3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine (PubChem CID 107135022) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
PubChem CID107135022
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
SMILESCN(c1cccc(N)c1)C1CCCOC1
InChIInChI=1S/C12H18N2O/c1-14(12-6-3-7-15-9-12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9,13H2,1H3
InChIKeyVFWFKGCUTHMSLB-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.88
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-(oxan-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine (CID 107135022) is 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine is CN(c1cccc(N)c1)C1CCCOC1.
What is the InChIKey of 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine?
The InChIKey is VFWFKGCUTHMSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-14(12-6-3-7-15-9-12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9,13H2,1H3.
What are the key properties of 3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine?
3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine has a molecular weight of 206.29 g/mol, XLogP of 1.88, 2 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-(oxan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 107135022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).