2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine

C15H22N2O — CID 114115315

IUPAC2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(C1CCOCC1)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C15H22N2O/c1-11(12-4-6-18-7-5-12)17-9-13-2-3-15(16)8-14(13)10-17/h2-3,8,11-12H,4-7,9-10,16H2,1H3
InChIKeyYMAYNAFSDDIKDV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.40
Rot. Bonds2

About 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine

2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine (PubChem CID 114115315) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
PubChem CID114115315
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(C1CCOCC1)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C15H22N2O/c1-11(12-4-6-18-7-5-12)17-9-13-2-3-15(16)8-14(13)10-17/h2-3,8,11-12H,4-7,9-10,16H2,1H3
InChIKeyYMAYNAFSDDIKDV-UHFFFAOYSA-N
XLogP2.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.40
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 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine (CID 114115315) is 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine is CC(C1CCOCC1)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The InChIKey is YMAYNAFSDDIKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(12-4-6-18-7-5-12)17-9-13-2-3-15(16)8-14(13)10-17/h2-3,8,11-12H,4-7,9-10,16H2,1H3.
What are the key properties of 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine has a molecular weight of 246.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)ethyl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 114115315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).