3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol

C20H21NO — CID 56875011

IUPAC3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C20H21NO/c1-21(20-13-18-6-2-3-7-19(18)14-20)15-17-10-8-16(9-11-17)5-4-12-22/h2-3,6-11,20,22H,12-15H2,1H3
InChIKeyQWOTWDJLPWBELT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.63
Rot. Bonds3

About 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 56875011) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID56875011
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C20H21NO/c1-21(20-13-18-6-2-3-7-19(18)14-20)15-17-10-8-16(9-11-17)5-4-12-22/h2-3,6-11,20,22H,12-15H2,1H3
InChIKeyQWOTWDJLPWBELT-UHFFFAOYSA-N
XLogP2.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 56875011) is 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)cc1)C1Cc2ccccc2C1.
What is the InChIKey of 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is QWOTWDJLPWBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-21(20-13-18-6-2-3-7-19(18)14-20)15-17-10-8-16(9-11-17)5-4-12-22/h2-3,6-11,20,22H,12-15H2,1H3.
What are the key properties of 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 291.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 56875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).