(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol

C15H15NO — CID 71583744

IUPAC(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol
SMILESC#CCN(CC#C)[C@@H]1C[C@H](O)c2ccccc21
InChIInChI=1S/C15H15NO/c1-3-9-16(10-4-2)14-11-15(17)13-8-6-5-7-12(13)14/h1-2,5-8,14-15,17H,9-11H2/t14-,15+/m1/s1
InChIKeyGOAZJERATKUPAY-CABCVRRESA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds3

About (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol

(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol (PubChem CID 71583744) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol
PubChem CID71583744
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol
SMILESC#CCN(CC#C)[C@@H]1C[C@H](O)c2ccccc21
InChIInChI=1S/C15H15NO/c1-3-9-16(10-4-2)14-11-15(17)13-8-6-5-7-12(13)14/h1-2,5-8,14-15,17H,9-11H2/t14-,15+/m1/s1
InChIKeyGOAZJERATKUPAY-CABCVRRESA-N
XLogP1.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,3-dihydro-1H-inden-1-ol
CID 9855521
rac-cis-1-Deshydroxy Rasagiline
CID 71583742
rac-trans-1-Deshydroxy Rasagiline
CID 71583743
(1R,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol
CID 71583745
(1R,2E,3R)-2-benzylidene-3-(cyclohexylamino)-1,3-dihydroinden-1-ol
CID 69953974
rac-(1R,3S)-3-amino-2,3-dihydro-1H-inden-1-ol hydrochloride
CID 154878828
(1S,3S)-3-Amino-2,3-dihydro-1H-inden-1-ol
CID 12013033
(1R,3S)-3-Amino-2,3-dihydro-1H-inden-1-ol
CID 12013035
(R,R)-trans-1-Deshydroxy Rasagiline
CID 78121525
(1R,3S)-3-amino-5,7-difluoro-2,3-dihydro-1H-inden-1-ol
CID 58426091
Rasagiline metabolite, 3-OH-pai
CID 87414340
(3R)-3-Amino-2,3-dihydro-1H-inden-1-ol
CID 117734362

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol (CID 71583744) is (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol is C#CCN(CC#C)[C@@H]1C[C@H](O)c2ccccc21.
What is the InChIKey of (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is GOAZJERATKUPAY-CABCVRRESA-N. The full InChI is InChI=1S/C15H15NO/c1-3-9-16(10-4-2)14-11-15(17)13-8-6-5-7-12(13)14/h1-2,5-8,14-15,17H,9-11H2/t14-,15+/m1/s1.
What are the key properties of (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol?
(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 225.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 71583744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).