N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine

C21H27ClFNO2 — CID 4719476

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C21H27ClFNO2/c1-3-4-5-6-11-24-14-16-7-10-20(21(12-16)25-2)26-15-17-8-9-18(23)13-19(17)22/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3
InChIKeyAGYKHINJEPCYDP-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.74
Rot. Bonds11

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine (PubChem CID 4719476) has the molecular formula C21H27ClFNO2 and a molecular weight of 379.90 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
PubChem CID4719476
Molecular FormulaC21H27ClFNO2
Molecular Weight379.90 g/mol
Exact Mass379.17
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C21H27ClFNO2/c1-3-4-5-6-11-24-14-16-7-10-20(21(12-16)25-2)26-15-17-8-9-18(23)13-19(17)22/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3
InChIKeyAGYKHINJEPCYDP-UHFFFAOYSA-N
XLogP5.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.74
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-[[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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294318
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17293680

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine (CID 4719476) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine is CCCCCCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine?
The InChIKey is AGYKHINJEPCYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO2/c1-3-4-5-6-11-24-14-16-7-10-20(21(12-16)25-2)26-15-17-8-9-18(23)13-19(17)22/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine has a molecular weight of 379.90 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine is sourced from PubChem (CID 4719476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).