N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine

C15H21ClFNO2 — CID 103041095

IUPACN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C15H21ClFNO2/c1-19-7-5-18-10-15(4-6-20-11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8,18H,4-7,9-11H2,1H3
InChIKeyKIUSKDZXFFZHIM-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.66
Rot. Bonds7

About N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine

N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 103041095) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
PubChem CID103041095
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C15H21ClFNO2/c1-19-7-5-18-10-15(4-6-20-11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8,18H,4-7,9-11H2,1H3
InChIKeyKIUSKDZXFFZHIM-UHFFFAOYSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.66
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

1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
[3-[(3-Chloro-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 103041031
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 103041032
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
CID 103041037
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
CID 103041050
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 103041056
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 103041064
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
CID 103041076
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 103041085
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 103041086

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine (CID 103041095) is N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is KIUSKDZXFFZHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-19-7-5-18-10-15(4-6-20-11-15)9-12-2-3-14(17)13(16)8-12/h2-3,8,18H,4-7,9-11H2,1H3.
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.79 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 103041095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).