N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

C18H20Cl2FNO2 — CID 66530045

IUPACN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FNO2/c1-3-6-22-10-13-7-17(23-2)18(9-16(13)20)24-11-12-4-5-14(21)8-15(12)19/h4-5,7-9,22H,3,6,10-11H2,1-2H3
InChIKeyXHASILBFDZERPZ-UHFFFAOYSA-N
MW372.27 g/mol
LogP5.22
Rot. Bonds8

About N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (PubChem CID 66530045) has the molecular formula C18H20Cl2FNO2 and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
PubChem CID66530045
Molecular FormulaC18H20Cl2FNO2
Molecular Weight372.27 g/mol
Exact Mass371.09
IUPAC NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FNO2/c1-3-6-22-10-13-7-17(23-2)18(9-16(13)20)24-11-12-4-5-14(21)8-15(12)19/h4-5,7-9,22H,3,6,10-11H2,1-2H3
InChIKeyXHASILBFDZERPZ-UHFFFAOYSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 55.22
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-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66529661
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66531659
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66529536
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
1-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 66531708

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (CID 66530045) is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is CCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is XHASILBFDZERPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FNO2/c1-3-6-22-10-13-7-17(23-2)18(9-16(13)20)24-11-12-4-5-14(21)8-15(12)19/h4-5,7-9,22H,3,6,10-11H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 372.27 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66530045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).