2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol

C20H26FN3O — CID 142958467

IUPAC2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@]2(CN)CCO
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/h2-5,10,12,25H,6-9,11,13,22-23H2,1H3/b14-12?,24-18+/t19-,20+/m0/s1
InChIKeyCXOSOCLPOGLWEM-KDURSNRWSA-N
MW343.45 g/mol
LogP3.20
Rot. Bonds4

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

2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol (PubChem CID 142958467) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol
PubChem CID142958467
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@]2(CN)CCO
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/h2-5,10,12,25H,6-9,11,13,22-23H2,1H3/b14-12?,24-18+/t19-,20+/m0/s1
InChIKeyCXOSOCLPOGLWEM-KDURSNRWSA-N
XLogP3.20
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol?
The IUPAC name of 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol (CID 142958467) is 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol.
What is the SMILES notation for 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol?
The canonical SMILES for 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol is C[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@]2(CN)CCO.
What is the InChIKey of 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol?
The InChIKey is CXOSOCLPOGLWEM-KDURSNRWSA-N. 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/h2-5,10,12,25H,6-9,11,13,22-23H2,1H3/b14-12?,24-18+/t19-,20+/m0/s1.
What are the key properties of 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol?
2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol has a molecular weight of 343.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,7aS)-1-(aminomethyl)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-3,7-dihydro-2H-inden-1-yl]ethanol is sourced from PubChem (CID 142958467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).