N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine

C15H21ClFNO — CID 63037575

IUPACN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C15H21ClFNO/c1-2-7-18-11-15(5-8-19-9-6-15)13-4-3-12(17)10-14(13)16/h3-4,10,18H,2,5-9,11H2,1H3
InChIKeyDVCIXKMRNDEOTH-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.53
Rot. Bonds5

About N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine

N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine (PubChem CID 63037575) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
PubChem CID63037575
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C15H21ClFNO/c1-2-7-18-11-15(5-8-19-9-6-15)13-4-3-12(17)10-14(13)16/h3-4,10,18H,2,5-9,11H2,1H3
InChIKeyDVCIXKMRNDEOTH-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.53
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-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 63036176
N-[[1-(2-chloro-4-fluorophenyl)-2-methylcyclobutyl]methyl]propan-1-amine
CID 66425142
N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine
CID 63517640
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904854
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64999342
N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65010796
N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353467
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964
1-[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]-N-methylmethanamine
CID 65001580
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine (CID 63037575) is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine is CCCNCC1(c2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine?
The InChIKey is DVCIXKMRNDEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-2-7-18-11-15(5-8-19-9-6-15)13-4-3-12(17)10-14(13)16/h3-4,10,18H,2,5-9,11H2,1H3.
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine?
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 63037575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).