N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine

C14H20F2N2O — CID 63075776

IUPACN-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C14H20F2N2O/c1-2-17-10-11-8-12(15)14(13(16)9-11)18-4-3-6-19-7-5-18/h8-9,17H,2-7,10H2,1H3
InChIKeyRYWHOOSDKPMTLB-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.30
Rot. Bonds4

About N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (PubChem CID 63075776) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
PubChem CID63075776
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC NameN-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C14H20F2N2O/c1-2-17-10-11-8-12(15)14(13(16)9-11)18-4-3-6-19-7-5-18/h8-9,17H,2-7,10H2,1H3
InChIKeyRYWHOOSDKPMTLB-UHFFFAOYSA-N
XLogP2.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051412
1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol
CID 103356930
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 114850847
N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114538745
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
N-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63077696
N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051748
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 104690768
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (CID 63075776) is N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(N2CCCOCC2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The InChIKey is RYWHOOSDKPMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-2-17-10-11-8-12(15)14(13(16)9-11)18-4-3-6-19-7-5-18/h8-9,17H,2-7,10H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine has a molecular weight of 270.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63075776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).