3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile

C20H21FN2O — CID 111333733

IUPAC3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN(CCCO)C2CCc3ccccc32)c1
InChIInChI=1S/C20H21FN2O/c21-19-8-6-15(13-22)12-17(19)14-23(10-3-11-24)20-9-7-16-4-1-2-5-18(16)20/h1-2,4-6,8,12,20,24H,3,7,9-11,14H2
InChIKeyMBNMPCVLCVFAQW-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.57
Rot. Bonds6

About 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile

3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 111333733) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID111333733
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN(CCCO)C2CCc3ccccc32)c1
InChIInChI=1S/C20H21FN2O/c21-19-8-6-15(13-22)12-17(19)14-23(10-3-11-24)20-9-7-16-4-1-2-5-18(16)20/h1-2,4-6,8,12,20,24H,3,7,9-11,14H2
InChIKeyMBNMPCVLCVFAQW-UHFFFAOYSA-N
XLogP3.57
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
3-[2,3-dihydro-1H-inden-1-yl(piperidin-4-ylmethyl)amino]propan-1-ol
CID 119931689
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
N-(4-cyanophenyl)-3-[2,3-dihydro-1H-inden-1-yl(2-hydroxyethyl)amino]propanamide
CID 111332264
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
CID 95936419
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
CID 95936420
3-[2,3-dihydro-1H-inden-1-yl-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
CID 111333738
4-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 47147174
1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea
CID 57137659
3-[2,3-dihydro-1H-inden-1-yl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]propan-1-ol
CID 111496463
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
N'-benzyl-N'-(2,3-dihydro-1H-inden-1-yl)ethane-1,2-diamine
CID 106511136

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile (CID 111333733) is 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN(CCCO)C2CCc3ccccc32)c1.
What is the InChIKey of 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is MBNMPCVLCVFAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-19-8-6-15(13-22)12-17(19)14-23(10-3-11-24)20-9-7-16-4-1-2-5-18(16)20/h1-2,4-6,8,12,20,24H,3,7,9-11,14H2.
What are the key properties of 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 324.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 111333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).