3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline

C17H18N2O — CID 144635059

IUPAC3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline
SMILESNc1cccc(C2NCCc3c2oc2c3=CCCC=2)c1
InChIInChI=1S/C17H18N2O/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h3-7,10,16,19H,1-2,8-9,18H2
InChIKeyAASDGOHMWLBIEO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.45
Rot. Bonds1

About 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline

3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline (PubChem CID 144635059) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline.

Molecular Properties

Compound Name3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline
PubChem CID144635059
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline
SMILESNc1cccc(C2NCCc3c2oc2c3=CCCC=2)c1
InChIInChI=1S/C17H18N2O/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h3-7,10,16,19H,1-2,8-9,18H2
InChIKeyAASDGOHMWLBIEO-UHFFFAOYSA-N
XLogP1.45
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline?
The IUPAC name of 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline (CID 144635059) is 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline.
What is the SMILES notation for 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline?
The canonical SMILES for 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline is Nc1cccc(C2NCCc3c2oc2c3=CCCC=2)c1.
What is the InChIKey of 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline?
The InChIKey is AASDGOHMWLBIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h3-7,10,16,19H,1-2,8-9,18H2.
What are the key properties of 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline?
3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline has a molecular weight of 266.34 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,6,7-hexahydro-[1]benzofuro[2,3-c]pyridin-1-yl)aniline is sourced from PubChem (CID 144635059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).