N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine

C18H21ClFNO2 — CID 17158093

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1c(CNCCc2ccc(F)cc2)cc(Cl)cc1OC
InChIInChI=1S/C18H21ClFNO2/c1-3-23-18-14(10-15(19)11-17(18)22-2)12-21-9-8-13-4-6-16(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3
InChIKeyPFZPMVSBBXXBSY-UHFFFAOYSA-N
MW337.82 g/mol
LogP4.22
Rot. Bonds8

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 17158093) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID17158093
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1c(CNCCc2ccc(F)cc2)cc(Cl)cc1OC
InChIInChI=1S/C18H21ClFNO2/c1-3-23-18-14(10-15(19)11-17(18)22-2)12-21-9-8-13-4-6-16(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3
InChIKeyPFZPMVSBBXXBSY-UHFFFAOYSA-N
XLogP4.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 54.22
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

N-[(3,5-dichloro-2-propoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 29225270
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
2-(4-chlorophenyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208622
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
CID 17208796
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 17159763
N-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;dihydrochloride
CID 171151385
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66529536

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (CID 17158093) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is CCOc1c(CNCCc2ccc(F)cc2)cc(Cl)cc1OC.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is PFZPMVSBBXXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c1-3-23-18-14(10-15(19)11-17(18)22-2)12-21-9-8-13-4-6-16(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 337.82 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 17158093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).