N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine

C16H23ClFNO — CID 64999342

IUPACN-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
SMILESCCC1CC(CNCCOC)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFNO/c1-3-12-9-16(10-12,11-19-6-7-20-2)14-5-4-13(18)8-15(14)17/h4-5,8,12,19H,3,6-7,9-11H2,1-2H3
InChIKeyOJGMDTYQZNHZLQ-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.77
Rot. Bonds7

About N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine

N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine (PubChem CID 64999342) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
PubChem CID64999342
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
SMILESCCC1CC(CNCCOC)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFNO/c1-3-12-9-16(10-12,11-19-6-7-20-2)14-5-4-13(18)8-15(14)17/h4-5,8,12,19H,3,6-7,9-11H2,1-2H3
InChIKeyOJGMDTYQZNHZLQ-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,4-dichlorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997475
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 63036176
N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65010796
N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
CID 82805738
N-[[1-(3-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methoxyethanamine
CID 65014047
N-[[1-(2,4-dichlorophenyl)cyclopentyl]methyl]-2-methoxyethanamine
CID 62595688
N-[[3-ethyl-1-(3-methylphenyl)cyclobutyl]methyl]-2-methoxyethanamine
CID 64998082
N-[[1-(2-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methoxyethanamine
CID 65013702
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
CID 63037575
N-[[1-(2,4-difluorophenyl)-3-ethylcyclobutyl]methyl]cyclopropanamine
CID 64999495
1-[1-(2-chloro-4-fluorophenyl)-3-propan-2-ylcyclobutyl]-N-methylmethanamine
CID 65016900

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine (CID 64999342) is N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine is CCC1CC(CNCCOC)(c2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine?
The InChIKey is OJGMDTYQZNHZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-3-12-9-16(10-12,11-19-6-7-20-2)14-5-4-13(18)8-15(14)17/h4-5,8,12,19H,3,6-7,9-11H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine?
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine has a molecular weight of 299.82 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 64999342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).