2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine

C16H25F2N3O — CID 122182207

IUPAC2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F
InChIInChI=1S/C16H25F2N3O/c1-19(2)9-10-22-15-12-13(11-14(17)16(15)18)21-6-4-5-20(3)7-8-21/h11-12H,4-10H2,1-3H3
InChIKeySFDFERGJTLIYSL-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.05
Rot. Bonds5

About 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine

2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 122182207) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID122182207
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F
InChIInChI=1S/C16H25F2N3O/c1-19(2)9-10-22-15-12-13(11-14(17)16(15)18)21-6-4-5-20(3)7-8-21/h11-12H,4-10H2,1-3H3
InChIKeySFDFERGJTLIYSL-UHFFFAOYSA-N
XLogP2.05
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine (CID 122182207) is 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F.
What is the InChIKey of 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is SFDFERGJTLIYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O/c1-19(2)9-10-22-15-12-13(11-14(17)16(15)18)21-6-4-5-20(3)7-8-21/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 313.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 122182207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).