[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium

C20H27FN3O+ — CID 142958466

IUPAC[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/C1=C([NH2+]c2ccc(F)cc2)C=C2CC[C@](CN)(CCO)[C@@]2(C)C1
InChIInChI=1S/C20H26FN3O/c1-19-11-14(12-22)18(24-17-4-2-16(21)3-5-17)10-15(19)6-7-20(19,13-23)8-9-25/h2-5,10,12,22,24-25H,6-9,11,13,23H2,1H3/p+1/b22-12+/t19-,20+/m0/s1
InChIKeyUFKZWTPLQTVPLL-CFCUBEPFSA-O
MW344.45 g/mol
LogP2.38
Rot. Bonds6

About [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium

[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium (PubChem CID 142958466) has the molecular formula C20H27FN3O+ and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium
PubChem CID142958466
Molecular FormulaC20H27FN3O+
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/C1=C([NH2+]c2ccc(F)cc2)C=C2CC[C@](CN)(CCO)[C@@]2(C)C1
InChIInChI=1S/C20H26FN3O/c1-19-11-14(12-22)18(24-17-4-2-16(21)3-5-17)10-15(19)6-7-20(19,13-23)8-9-25/h2-5,10,12,22,24-25H,6-9,11,13,23H2,1H3/p+1/b22-12+/t19-,20+/m0/s1
InChIKeyUFKZWTPLQTVPLL-CFCUBEPFSA-O
XLogP2.38
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium?
The IUPAC name of [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium (CID 142958466) is [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium?
The canonical SMILES for [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium is [H]/N=C/C1=C([NH2+]c2ccc(F)cc2)C=C2CC[C@](CN)(CCO)[C@@]2(C)C1.
What is the InChIKey of [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium?
The InChIKey is UFKZWTPLQTVPLL-CFCUBEPFSA-O. The full InChI is InChI=1S/C20H26FN3O/c1-19-11-14(12-22)18(24-17-4-2-16(21)3-5-17)10-15(19)6-7-20(19,13-23)8-9-25/h2-5,10,12,22,24-25H,6-9,11,13,23H2,1H3/p+1/b22-12+/t19-,20+/m0/s1.
What are the key properties of [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium?
[(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium has a molecular weight of 344.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7aS)-1-(aminomethyl)-1-(2-hydroxyethyl)-6-methanimidoyl-7a-methyl-3,7-dihydro-2H-inden-5-yl]-(4-fluorophenyl)azanium is sourced from PubChem (CID 142958466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).