2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol

C17H26F2N2O2 — CID 97305905

IUPAC2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol
SMILESC[C@@H]1CN(CCCN[C@@H](C)c2c(O)cc(F)cc2F)C[C@@H](C)O1
InChIInChI=1S/C17H26F2N2O2/c1-11-9-21(10-12(2)23-11)6-4-5-20-13(3)17-15(19)7-14(18)8-16(17)22/h7-8,11-13,20,22H,4-6,9-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyCXCQZQPSKLONPX-UPJWGTAASA-N
MW328.40 g/mol
LogP2.82
Rot. Bonds6

About 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol

2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol (PubChem CID 97305905) has the molecular formula C17H26F2N2O2 and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol
PubChem CID97305905
Molecular FormulaC17H26F2N2O2
Molecular Weight328.40 g/mol
Exact Mass328.20
IUPAC Name2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol
SMILESC[C@@H]1CN(CCCN[C@@H](C)c2c(O)cc(F)cc2F)C[C@@H](C)O1
InChIInChI=1S/C17H26F2N2O2/c1-11-9-21(10-12(2)23-11)6-4-5-20-13(3)17-15(19)7-14(18)8-16(17)22/h7-8,11-13,20,22H,4-6,9-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyCXCQZQPSKLONPX-UPJWGTAASA-N
XLogP2.82
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol?
The IUPAC name of 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol (CID 97305905) is 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol.
What is the SMILES notation for 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol?
The canonical SMILES for 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol is C[C@@H]1CN(CCCN[C@@H](C)c2c(O)cc(F)cc2F)C[C@@H](C)O1.
What is the InChIKey of 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol?
The InChIKey is CXCQZQPSKLONPX-UPJWGTAASA-N. The full InChI is InChI=1S/C17H26F2N2O2/c1-11-9-21(10-12(2)23-11)6-4-5-20-13(3)17-15(19)7-14(18)8-16(17)22/h7-8,11-13,20,22H,4-6,9-10H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol?
2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol has a molecular weight of 328.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propylamino]ethyl]-3,5-difluorophenol is sourced from PubChem (CID 97305905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).