3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

C13H17NO — CID 165370015

IUPAC3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCOC1CCc2cc3c(c(N)c21)CCC3
InChIInChI=1S/C13H17NO/c1-15-11-6-5-9-7-8-3-2-4-10(8)13(14)12(9)11/h7,11H,2-6,14H2,1H3
InChIKeySYZQJTADUVXYGI-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.39
Rot. Bonds1

About 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (PubChem CID 165370015) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.

Molecular Properties

Compound Name3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
PubChem CID165370015
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCOC1CCc2cc3c(c(N)c21)CCC3
InChIInChI=1S/C13H17NO/c1-15-11-6-5-9-7-8-3-2-4-10(8)13(14)12(9)11/h7,11H,2-6,14H2,1H3
InChIKeySYZQJTADUVXYGI-UHFFFAOYSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;ethene;1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 145387694
(2R)-2-methyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine
CID 146610837
6-cyclopropyl-5-methyl-2,3-dihydro-1H-inden-4-amine
CID 146570694
2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 146303850
5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 146380579
(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol
CID 155023346
5-cyclopropyl-2,3-dihydro-1H-inden-4-amine
CID 162394390
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
5-methylidene-2,3,6,7-tetrahydro-1H-s-indacen-4-amine
CID 142522585
5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine
CID 142522955
3-cyclohexyl-5,6,7,8-tetrahydronaphthalene-1,2-diamine
CID 131842982
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The IUPAC name of 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (CID 165370015) is 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.
What is the SMILES notation for 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The canonical SMILES for 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is COC1CCc2cc3c(c(N)c21)CCC3.
What is the InChIKey of 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The InChIKey is SYZQJTADUVXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-11-6-5-9-7-8-3-2-4-10(8)13(14)12(9)11/h7,11H,2-6,14H2,1H3.
What are the key properties of 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine has a molecular weight of 203.28 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is sourced from PubChem (CID 165370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).