4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine

C20H26FN3O — CID 99854322

IUPAC4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine
SMILESCN(C)C1(CN[C@@H](c2ccccc2)c2ccc(F)cn2)CCOCC1
InChIInChI=1S/C20H26FN3O/c1-24(2)20(10-12-25-13-11-20)15-23-19(16-6-4-3-5-7-16)18-9-8-17(21)14-22-18/h3-9,14,19,23H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeyMNERHGJXGBLMGJ-IBGZPJMESA-N
MW343.45 g/mol
LogP3.01
Rot. Bonds6

About 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine

4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine (PubChem CID 99854322) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine.

Molecular Properties

Compound Name4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine
PubChem CID99854322
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine
SMILESCN(C)C1(CN[C@@H](c2ccccc2)c2ccc(F)cn2)CCOCC1
InChIInChI=1S/C20H26FN3O/c1-24(2)20(10-12-25-13-11-20)15-23-19(16-6-4-3-5-7-16)18-9-8-17(21)14-22-18/h3-9,14,19,23H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeyMNERHGJXGBLMGJ-IBGZPJMESA-N
XLogP3.01
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine?
The IUPAC name of 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine (CID 99854322) is 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine.
What is the SMILES notation for 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine?
The canonical SMILES for 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine is CN(C)C1(CN[C@@H](c2ccccc2)c2ccc(F)cn2)CCOCC1.
What is the InChIKey of 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine?
The InChIKey is MNERHGJXGBLMGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26FN3O/c1-24(2)20(10-12-25-13-11-20)15-23-19(16-6-4-3-5-7-16)18-9-8-17(21)14-22-18/h3-9,14,19,23H,10-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine?
4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine has a molecular weight of 343.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(S)-(5-fluoro-2-pyridinyl)-phenylmethyl]amino]methyl]-N,N-dimethyloxan-4-amine is sourced from PubChem (CID 99854322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).