1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine

C16H25FN2O — CID 62987204

IUPAC1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(F)cc1)N1CCCOC(C)C1
InChIInChI=1S/C16H25FN2O/c1-3-15(18)16(13-5-7-14(17)8-6-13)19-9-4-10-20-12(2)11-19/h5-8,12,15-16H,3-4,9-11,18H2,1-2H3
InChIKeyVQCOHKATXFLUOZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine

1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine (PubChem CID 62987204) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine
PubChem CID62987204
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(F)cc1)N1CCCOC(C)C1
InChIInChI=1S/C16H25FN2O/c1-3-15(18)16(13-5-7-14(17)8-6-13)19-9-4-10-20-12(2)11-19/h5-8,12,15-16H,3-4,9-11,18H2,1-2H3
InChIKeyVQCOHKATXFLUOZ-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-1,4-oxazepan-4-yl)-1-thiophen-2-ylbutan-2-amine
CID 55153693
[1-[2-amino-1-(4-fluorophenyl)butyl]pyrrolidin-3-yl]methanol
CID 112624411
1-(4-fluorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)butan-2-amine
CID 103505312
1-[1-[2-amino-1-(4-fluorophenyl)butyl]piperidin-4-yl]ethanol
CID 106835544
2-(3,4-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62988466
1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55153137
1-(4-bromophenyl)-1-(2-methylmorpholin-4-yl)propan-2-amine
CID 55016115
1-(4-methylphenyl)-1-(3-methylpyrrolidin-1-yl)butan-2-amine
CID 55016632
1-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-2-amine
CID 62329945
1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
CID 55016527
1-[2-amino-1-(4-bromophenyl)butyl]piperidin-3-ol
CID 55016025
1-(3,4-dimethylpiperazin-1-yl)-1-(4-methylphenyl)butan-2-amine
CID 63603967

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine (CID 62987204) is 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine is CCC(N)C(c1ccc(F)cc1)N1CCCOC(C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine?
The InChIKey is VQCOHKATXFLUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-3-15(18)16(13-5-7-14(17)8-6-13)19-9-4-10-20-12(2)11-19/h5-8,12,15-16H,3-4,9-11,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine?
1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine has a molecular weight of 280.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine is sourced from PubChem (CID 62987204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).