1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C16H25FN2O — CID 77079872

IUPAC1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(F)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C16H25FN2O/c1-13-4-5-16(17)15(8-13)11-19-6-7-20-12-14(10-19)9-18(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3
InChIKeyXSJLMOBHDPNQIR-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 77079872) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID77079872
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(F)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C16H25FN2O/c1-13-4-5-16(17)15(8-13)11-19-6-7-20-12-14(10-19)9-18(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3
InChIKeyXSJLMOBHDPNQIR-UHFFFAOYSA-N
XLogP2.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 77079872) is 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is Cc1ccc(F)c(CN2CCOCC(CN(C)C)C2)c1.
What is the InChIKey of 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is XSJLMOBHDPNQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-13-4-5-16(17)15(8-13)11-19-6-7-20-12-14(10-19)9-18(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3.
What are the key properties of 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 280.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 77079872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).