3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine

C14H22N2O2 — CID 80734659

IUPAC3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC2CCCOC2)c1
InChIInChI=1S/C14H22N2O2/c1-10(2)18-14-7-11(15)6-13(8-14)16-12-4-3-5-17-9-12/h6-8,10,12,16H,3-5,9,15H2,1-2H3
InChIKeyJARCOHKERNJMBY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.65
Rot. Bonds4

About 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80734659) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80734659
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC2CCCOC2)c1
InChIInChI=1S/C14H22N2O2/c1-10(2)18-14-7-11(15)6-13(8-14)16-12-4-3-5-17-9-12/h6-8,10,12,16H,3-5,9,15H2,1-2H3
InChIKeyJARCOHKERNJMBY-UHFFFAOYSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80734659) is 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(NC2CCCOC2)c1.
What is the InChIKey of 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is JARCOHKERNJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(2)18-14-7-11(15)6-13(8-14)16-12-4-3-5-17-9-12/h6-8,10,12,16H,3-5,9,15H2,1-2H3.
What are the key properties of 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80734659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).