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

C15H21ClFNO2 — CID 63036176

IUPACN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C15H21ClFNO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)13-3-2-12(17)10-14(13)16/h2-3,10,18H,4-9,11H2,1H3
InChIKeyKDFUEFOWRVWIDQ-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.76
Rot. Bonds6

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

N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63036176) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
PubChem CID63036176
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C15H21ClFNO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)13-3-2-12(17)10-14(13)16/h2-3,10,18H,4-9,11H2,1H3
InChIKeyKDFUEFOWRVWIDQ-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]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

Related Compounds

N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
CID 63037575
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64999342
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 62594975
N-[[1-(2,4-dichlorophenyl)cyclopentyl]methyl]-2-methoxyethanamine
CID 62595688
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 62905405
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 105374968
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
N-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62595001
N-[[1-(2,4-dichlorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997475
N-[[3-[(4-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
CID 114348893

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine (CID 63036176) is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine is COCCNCC1(c2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is KDFUEFOWRVWIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)13-3-2-12(17)10-14(13)16/h2-3,10,18H,4-9,11H2,1H3.
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.79 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63036176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).