(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol

C12H13NO — CID 71583743

IUPAC(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol
SMILESC#CCN[C@@H]1C[C@@H](O)c2ccccc21
InChIInChI=1S/C12H13NO/c1-2-7-13-11-8-12(14)10-6-4-3-5-9(10)11/h1,3-6,11-14H,7-8H2/t11-,12-/m1/s1
InChIKeyNMAOXAKDLRBCFC-VXGBXAGGSA-N
MW187.24 g/mol
LogP1.39
Rot. Bonds2

About (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol

(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol (PubChem CID 71583743) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol
PubChem CID71583743
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol
SMILESC#CCN[C@@H]1C[C@@H](O)c2ccccc21
InChIInChI=1S/C12H13NO/c1-2-7-13-11-8-12(14)10-6-4-3-5-9(10)11/h1,3-6,11-14H,7-8H2/t11-,12-/m1/s1
InChIKeyNMAOXAKDLRBCFC-VXGBXAGGSA-N
XLogP1.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol (CID 71583743) is (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol is C#CCN[C@@H]1C[C@@H](O)c2ccccc21.
What is the InChIKey of (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is NMAOXAKDLRBCFC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-7-13-11-8-12(14)10-6-4-3-5-9(10)11/h1,3-6,11-14H,7-8H2/t11-,12-/m1/s1.
What are the key properties of (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol?
(1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 187.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 71583743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).