[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol

C11H19NO — CID 89074084

IUPAC[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol
SMILESC[C@@H]1C(NCO)CC=C2CCCC21
InChIInChI=1S/C11H19NO/c1-8-10-4-2-3-9(10)5-6-11(8)12-7-13/h5,8,10-13H,2-4,6-7H2,1H3/t8-,10?,11?/m0/s1
InChIKeyJMIYANDODVKBNJ-PUSIOWJLSA-N
MW181.28 g/mol
LogP1.66
Rot. Bonds2

About [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol

[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol (PubChem CID 89074084) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol.

Molecular Properties

Compound Name[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol
PubChem CID89074084
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol
SMILESC[C@@H]1C(NCO)CC=C2CCCC21
InChIInChI=1S/C11H19NO/c1-8-10-4-2-3-9(10)5-6-11(8)12-7-13/h5,8,10-13H,2-4,6-7H2,1H3/t8-,10?,11?/m0/s1
InChIKeyJMIYANDODVKBNJ-PUSIOWJLSA-N
XLogP1.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol?
The IUPAC name of [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol (CID 89074084) is [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol.
What is the SMILES notation for [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol?
The canonical SMILES for [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol is C[C@@H]1C(NCO)CC=C2CCCC21.
What is the InChIKey of [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol?
The InChIKey is JMIYANDODVKBNJ-PUSIOWJLSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-10-4-2-3-9(10)5-6-11(8)12-7-13/h5,8,10-13H,2-4,6-7H2,1H3/t8-,10?,11?/m0/s1.
What are the key properties of [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol?
[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol has a molecular weight of 181.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol is sourced from PubChem (CID 89074084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).