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

C18H21ClFNO2 — CID 4718935

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H21ClFNO2/c1-3-23-17-11-14(10-16(19)18(17)22-2)12-21-9-8-13-4-6-15(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3
InChIKeyZSFKNDIBCNLLGL-UHFFFAOYSA-N
MW337.82 g/mol
LogP4.22
Rot. Bonds8

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

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 4718935) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID4718935
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H21ClFNO2/c1-3-23-17-11-14(10-16(19)18(17)22-2)12-21-9-8-13-4-6-15(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3
InChIKeyZSFKNDIBCNLLGL-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-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17292155
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332519
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (CID 4718935) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is CCOc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is ZSFKNDIBCNLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c1-3-23-17-11-14(10-16(19)18(17)22-2)12-21-9-8-13-4-6-15(20)7-5-13/h4-7,10-11,21H,3,8-9,12H2,1-2H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(3-chloro-5-ethoxy-4-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-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 4718935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).