3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine

C14H22N2O2 — CID 113481924

IUPAC3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2(C)CCOC2)c1
InChIInChI=1S/C14H22N2O2/c1-3-5-18-13-8-11(15)7-12(9-13)16-14(2)4-6-17-10-14/h7-9,16H,3-6,10,15H2,1-2H3
InChIKeyCHRXOOHYBBDTRS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.65
Rot. Bonds5

About 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine

3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine (PubChem CID 113481924) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine
PubChem CID113481924
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2(C)CCOC2)c1
InChIInChI=1S/C14H22N2O2/c1-3-5-18-13-8-11(15)7-12(9-13)16-14(2)4-6-17-10-14/h7-9,16H,3-6,10,15H2,1-2H3
InChIKeyCHRXOOHYBBDTRS-UHFFFAOYSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol
CID 80739430
3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
CID 80738401
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-(oxan-4-yloxy)-5-propoxyaniline
CID 80748850
3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine
CID 105413988
3-(oxetan-3-yloxy)-5-propoxyaniline
CID 102605481
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
[1-(3-amino-5-ethoxyanilino)cyclopentyl]methanol
CID 80739767
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine (CID 113481924) is 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NC2(C)CCOC2)c1.
What is the InChIKey of 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine?
The InChIKey is CHRXOOHYBBDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-5-18-13-8-11(15)7-12(9-13)16-14(2)4-6-17-10-14/h7-9,16H,3-6,10,15H2,1-2H3.
What are the key properties of 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine?
3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 113481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).