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

C15H21ClFNO — CID 82805738

IUPACN-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2cccc(Cl)c2F)CC(C)C1
InChIInChI=1S/C15H21ClFNO/c1-11-8-15(9-11,10-18-6-7-19-2)12-4-3-5-13(16)14(12)17/h3-5,11,18H,6-10H2,1-2H3
InChIKeyALCMSNVCRRZVNZ-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.38
Rot. Bonds6

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

N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine (PubChem CID 82805738) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
PubChem CID82805738
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2cccc(Cl)c2F)CC(C)C1
InChIInChI=1S/C15H21ClFNO/c1-11-8-15(9-11,10-18-6-7-19-2)12-4-3-5-13(16)14(12)17/h3-5,11,18H,6-10H2,1-2H3
InChIKeyALCMSNVCRRZVNZ-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.38
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-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine
CID 82806103
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64999342
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008181
N-[[1-(2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]-2-methoxyethanamine
CID 65017193
N-[[1-(2-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methoxyethanamine
CID 65013702
N-[[1-(2,4-dichlorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997475
N-[[1-(3-chloro-2-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 82791443
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
N-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]cyclopropanamine
CID 82805310
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-[[5-(3-chloro-2-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]cyclopropanamine
CID 82806742

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine (CID 82805738) is N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine is COCCNCC1(c2cccc(Cl)c2F)CC(C)C1.
What is the InChIKey of N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine?
The InChIKey is ALCMSNVCRRZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-11-8-15(9-11,10-18-6-7-19-2)12-4-3-5-13(16)14(12)17/h3-5,11,18H,6-10H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine?
N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine has a molecular weight of 285.79 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 82805738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).