3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline

C27H25Cl2NO2 — CID 126117260

IUPAC3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H25Cl2NO2/c1-3-31-26-15-19(16-30-25-13-7-12-23(28)18(25)2)14-24(29)27(26)32-17-21-10-6-9-20-8-4-5-11-22(20)21/h4-15,30H,3,16-17H2,1-2H3
InChIKeyAHGPNQNMJRYMFG-UHFFFAOYSA-N
MW466.41 g/mol
LogP8.04
Rot. Bonds8

About 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline

3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline (PubChem CID 126117260) has the molecular formula C27H25Cl2NO2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
PubChem CID126117260
Molecular FormulaC27H25Cl2NO2
Molecular Weight466.41 g/mol
Exact Mass465.13
IUPAC Name3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H25Cl2NO2/c1-3-31-26-15-19(16-30-25-13-7-12-23(28)18(25)2)14-24(29)27(26)32-17-21-10-6-9-20-8-4-5-11-22(20)21/h4-15,30H,3,16-17H2,1-2H3
InChIKeyAHGPNQNMJRYMFG-UHFFFAOYSA-N
XLogP8.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 126123769
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118405
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
3-chloro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28543484
5-chloro-N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline (CID 126117260) is 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline is CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline?
The InChIKey is AHGPNQNMJRYMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO2/c1-3-31-26-15-19(16-30-25-13-7-12-23(28)18(25)2)14-24(29)27(26)32-17-21-10-6-9-20-8-4-5-11-22(20)21/h4-15,30H,3,16-17H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline?
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline has a molecular weight of 466.41 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126117260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).