1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine

C14H22N2O2 — CID 113393325

IUPAC1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(NC2CCOCC2)c1N
InChIInChI=1S/C14H22N2O2/c1-2-8-18-13-5-3-4-12(14(13)15)16-11-6-9-17-10-7-11/h3-5,11,16H,2,6-10,15H2,1H3
InChIKeyUTHGOOQVWVCHHW-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.65
Rot. Bonds5

About 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine

1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine (PubChem CID 113393325) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
PubChem CID113393325
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(NC2CCOCC2)c1N
InChIInChI=1S/C14H22N2O2/c1-2-8-18-13-5-3-4-12(14(13)15)16-11-6-9-17-10-7-11/h3-5,11,16H,2,6-10,15H2,1H3
InChIKeyUTHGOOQVWVCHHW-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-N-(2,3-dihydro-1H-inden-2-yl)-3-propoxybenzene-1,2-diamine
CID 107844538
N-cyclohexyl-2-propoxyaniline
CID 43682292
4-N-(2-propoxyphenyl)cyclohexane-1,4-diamine
CID 79724258
1-N-(oxolan-3-yl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393400
2-(2-cyclobutylethoxy)-6-propoxyaniline
CID 106199742
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-propoxyaniline
CID 102739820
N-[2-(2-methoxyethyl)phenyl]oxepan-4-amine
CID 102849048
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
N-(2-propoxyphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149009

Frequently Asked Questions

What is the IUPAC name of 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine (CID 113393325) is 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine is CCCOc1cccc(NC2CCOCC2)c1N.
What is the InChIKey of 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine?
The InChIKey is UTHGOOQVWVCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-8-18-13-5-3-4-12(14(13)15)16-11-6-9-17-10-7-11/h3-5,11,16H,2,6-10,15H2,1H3.
What are the key properties of 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine?
1-N-(oxan-4-yl)-3-propoxybenzene-1,2-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 1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine is sourced from PubChem (CID 113393325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).