N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine

C15H21ClFNO2 — CID 81156218

IUPACN-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-12-3-2-7-20-15(12)11-4-5-14(17)13(16)9-11/h4-5,9,12,15,18H,2-3,6-8,10H2,1H3
InChIKeyLCVOCOCRMKUTCZ-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.18
Rot. Bonds6

About N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine

N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 81156218) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
PubChem CID81156218
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC NameN-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-12-3-2-7-20-15(12)11-4-5-14(17)13(16)9-11/h4-5,9,12,15,18H,2-3,6-8,10H2,1H3
InChIKeyLCVOCOCRMKUTCZ-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-3-methylmorpholine
CID 215992
4-[1-(3-Chloro-4-fluorophenyl)-2-methoxyethyl]piperidine;hydrochloride
CID 73347528
(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine
CID 15749463
2-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-N-methylethanamine
CID 134142579
2-(3-Chlorophenyl)-4-propylmorpholine
CID 15006484
Ethylamine, 2-(m-chlorodiphenylmethoxy)-N,N-dimethyl-, hydrochloride
CID 45336
2-(4-Chlorophenyl)-2-ethylmorpholine--hydrogen chloride (1/1)
CID 3066050
2-(4-Chlorophenyl)-2-methylmorpholine
CID 3066043
2-(2-Chlorophenyl)morpholine
CID 3739938
2-(4-Chlorophenyl)morpholine
CID 5154931
2-(3-Chlorophenyl)morpholine
CID 12343541
2-(3-Chlorophenyl)-5,5-dimethylmorpholine
CID 24271569

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine (CID 81156218) is N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCOC1c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is LCVOCOCRMKUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-12-3-2-7-20-15(12)11-4-5-14(17)13(16)9-11/h4-5,9,12,15,18H,2-3,6-8,10H2,1H3.
What are the key properties of N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.79 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81156218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).