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

C22H28Cl2FNO2 — CID 66530056

IUPACN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H28Cl2FNO2/c1-3-4-5-6-7-10-26-14-17-11-21(27-2)22(13-20(17)24)28-15-16-8-9-18(25)12-19(16)23/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3
InChIKeyJQBCEHYROQZCGG-UHFFFAOYSA-N
MW428.38 g/mol
LogP6.78
Rot. Bonds12

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

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (PubChem CID 66530056) has the molecular formula C22H28Cl2FNO2 and a molecular weight of 428.38 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
PubChem CID66530056
Molecular FormulaC22H28Cl2FNO2
Molecular Weight428.38 g/mol
Exact Mass427.15
IUPAC NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H28Cl2FNO2/c1-3-4-5-6-7-10-26-14-17-11-21(27-2)22(13-20(17)24)28-15-16-8-9-18(25)12-19(16)23/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3
InChIKeyJQBCEHYROQZCGG-UHFFFAOYSA-N
XLogP6.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 56.78
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-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-methoxyphenyl]methyl]propan-1-amine
CID 66530045
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (CID 66530056) is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The InChIKey is JQBCEHYROQZCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2FNO2/c1-3-4-5-6-7-10-26-14-17-11-21(27-2)22(13-20(17)24)28-15-16-8-9-18(25)12-19(16)23/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine has a molecular weight of 428.38 g/mol, XLogP of 6.78, 12 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]heptan-1-amine is sourced from PubChem (CID 66530056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).