N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine

C16H23ClFNO2 — CID 114535272

IUPACN-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2Cl)CCOC1C
InChIInChI=1S/C16H23ClFNO2/c1-12-16(6-8-21-12,11-19-7-9-20-2)10-13-14(17)4-3-5-15(13)18/h3-5,12,19H,6-11H2,1-2H3
InChIKeyGGQADDQFIVMEOM-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.05
Rot. Bonds7

About N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine

N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114535272) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
PubChem CID114535272
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC NameN-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2Cl)CCOC1C
InChIInChI=1S/C16H23ClFNO2/c1-12-16(6-8-21-12,11-19-7-9-20-2)10-13-14(17)4-3-5-15(13)18/h3-5,12,19H,6-11H2,1-2H3
InChIKeyGGQADDQFIVMEOM-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(2,6-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 114933906
N-[[3-[(2,6-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114933904
N-[[3-[(2,6-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114534364
N-[[3-[(3,5-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 105408569
N-[[3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 114535253
N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 114933662
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 107897618
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008181
N-[[3-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 114535212
N-[[3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 114534573
2-methoxy-N-[[3-(2-methoxypropyl)-2-methyloxolan-3-yl]methyl]ethanamine
CID 114535299
N-[(3-butyl-2-methyloxolan-3-yl)methyl]-2-methoxyethanamine
CID 114535216

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine (CID 114535272) is N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2c(F)cccc2Cl)CCOC1C.
What is the InChIKey of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is GGQADDQFIVMEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-12-16(6-8-21-12,11-19-7-9-20-2)10-13-14(17)4-3-5-15(13)18/h3-5,12,19H,6-11H2,1-2H3.
What are the key properties of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 315.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114535272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).