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

C17H25ClFNO — CID 63507149

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)cc2Cl)CCCCC1
InChIInChI=1S/C17H25ClFNO/c1-21-10-9-20-13-17(7-3-2-4-8-17)12-14-5-6-15(19)11-16(14)18/h5-6,11,20H,2-4,7-10,12-13H2,1H3
InChIKeyLLDQJUIOCFSPFE-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.21
Rot. Bonds7

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

N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine (PubChem CID 63507149) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
PubChem CID63507149
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)cc2Cl)CCCCC1
InChIInChI=1S/C17H25ClFNO/c1-21-10-9-20-13-17(7-3-2-4-8-17)12-14-5-6-15(19)11-16(14)18/h5-6,11,20H,2-4,7-10,12-13H2,1H3
InChIKeyLLDQJUIOCFSPFE-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine (CID 63507149) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2ccc(F)cc2Cl)CCCCC1.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The InChIKey is LLDQJUIOCFSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-21-10-9-20-13-17(7-3-2-4-8-17)12-14-5-6-15(19)11-16(14)18/h5-6,11,20H,2-4,7-10,12-13H2,1H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine has a molecular weight of 313.84 g/mol, XLogP of 4.21, 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)methyl]cyclohexyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63507149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).