N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

C16H23ClFNO — CID 103041098

IUPACN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C16H23ClFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyNNCCIXVIOYKPCS-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.82
Rot. Bonds6

About N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (PubChem CID 103041098) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
PubChem CID103041098
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C16H23ClFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyNNCCIXVIOYKPCS-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.82
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

5-(3,4-Dichlorophenyl)-9-oxa-2-azaspiro[5.5]undecane
CID 145970103
(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803185
4-[1-(3-Chloro-4-fluorophenyl)-2-methoxyethyl]piperidine;hydrochloride
CID 73347528
2-[4-[(2-Chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
CID 4532541
US11214540, Example 48
CID 155139081
[4-(3-Chlorophenyl)oxan-4-yl]methanamine
CID 24273961
2-[4-(2-chlorobenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-N-(4-fluorobenzyl)ethanamine
CID 4274685
2-[4-(2-chlorobenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-N-(2-fluorobenzyl)ethanamine
CID 4588238
1-(3-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103029547
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-4-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 103031260

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (CID 103041098) is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The InChIKey is NNCCIXVIOYKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3.
What are the key properties of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 103041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).