N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine

C23H30Cl2FNO2 — CID 66531690

IUPACN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OCC)c(OCc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C23H30Cl2FNO2/c1-3-5-6-7-8-12-27-15-17-13-22(28-4-2)23(14-20(17)25)29-16-18-19(24)10-9-11-21(18)26/h9-11,13-14,27H,3-8,12,15-16H2,1-2H3
InChIKeyRKKKOCKBDXNFNE-UHFFFAOYSA-N
MW442.40 g/mol
LogP7.17
Rot. Bonds13

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (PubChem CID 66531690) has the molecular formula C23H30Cl2FNO2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
PubChem CID66531690
Molecular FormulaC23H30Cl2FNO2
Molecular Weight442.40 g/mol
Exact Mass441.16
IUPAC NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OCC)c(OCc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C23H30Cl2FNO2/c1-3-5-6-7-8-12-27-15-17-13-22(28-4-2)23(14-20(17)25)29-16-18-19(24)10-9-11-21(18)26/h9-11,13-14,27H,3-8,12,15-16H2,1-2H3
InChIKeyRKKKOCKBDXNFNE-UHFFFAOYSA-N
XLogP7.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 57.17
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

5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538125
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66531663
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532151
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (CID 66531690) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(OCC)c(OCc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The InChIKey is RKKKOCKBDXNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2FNO2/c1-3-5-6-7-8-12-27-15-17-13-22(28-4-2)23(14-20(17)25)29-16-18-19(24)10-9-11-21(18)26/h9-11,13-14,27H,3-8,12,15-16H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine has a molecular weight of 442.40 g/mol, XLogP of 7.17, 13 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-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 66531690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).