1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol

C22H22FN3O — CID 139453678

IUPAC1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol
SMILESCc1cc(-c2ncccc2-c2ccc(N)c(/C=N/CC(C)O)c2)ccc1F
InChIInChI=1S/C22H22FN3O/c1-14-10-17(5-7-20(14)23)22-19(4-3-9-26-22)16-6-8-21(24)18(11-16)13-25-12-15(2)27/h3-11,13,15,27H,12,24H2,1-2H3/b25-13+
InChIKeyWLLNFUHPJMQGIH-DHRITJCHSA-N
MW363.44 g/mol
LogP4.25
Rot. Bonds5

About 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol

1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol (PubChem CID 139453678) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol.

Molecular Properties

Compound Name1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol
PubChem CID139453678
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol
SMILESCc1cc(-c2ncccc2-c2ccc(N)c(/C=N/CC(C)O)c2)ccc1F
InChIInChI=1S/C22H22FN3O/c1-14-10-17(5-7-20(14)23)22-19(4-3-9-26-22)16-6-8-21(24)18(11-16)13-25-12-15(2)27/h3-11,13,15,27H,12,24H2,1-2H3/b25-13+
InChIKeyWLLNFUHPJMQGIH-DHRITJCHSA-N
XLogP4.25
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol?
The IUPAC name of 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol (CID 139453678) is 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol.
What is the SMILES notation for 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol?
The canonical SMILES for 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol is Cc1cc(-c2ncccc2-c2ccc(N)c(/C=N/CC(C)O)c2)ccc1F.
What is the InChIKey of 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol?
The InChIKey is WLLNFUHPJMQGIH-DHRITJCHSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14-10-17(5-7-20(14)23)22-19(4-3-9-26-22)16-6-8-21(24)18(11-16)13-25-12-15(2)27/h3-11,13,15,27H,12,24H2,1-2H3/b25-13+.
What are the key properties of 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol?
1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol has a molecular weight of 363.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol is sourced from PubChem (CID 139453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).