N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine

C16H25FN2O — CID 107454933

IUPACN-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(F)c(CN2CCCOCC2)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)18-11-14-4-5-16(17)15(10-14)12-19-6-3-8-20-9-7-19/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyRHQPYMQNGJKPMW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.55
Rot. Bonds5

About N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine

N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine (PubChem CID 107454933) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine
PubChem CID107454933
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC NameN-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(F)c(CN2CCCOCC2)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)18-11-14-4-5-16(17)15(10-14)12-19-6-3-8-20-9-7-19/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyRHQPYMQNGJKPMW-UHFFFAOYSA-N
XLogP2.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453794
N-[[4-fluoro-3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453780
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
N-[[3-(morpholin-4-ylmethyl)furan-2-yl]methyl]propan-2-amine
CID 62437907
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111831570
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 107453759
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
N-[[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107456506
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
1-[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]-N-methylmethanamine
CID 107454021

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine (CID 107454933) is N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(F)c(CN2CCCOCC2)c1.
What is the InChIKey of N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine?
The InChIKey is RHQPYMQNGJKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-13(2)18-11-14-4-5-16(17)15(10-14)12-19-6-3-8-20-9-7-19/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine?
N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine has a molecular weight of 280.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107454933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).