4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline

C16H18ClNO — CID 43519772

IUPAC4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(OCCc2ccc(N)cc2)cc(C)c1Cl
InChIInChI=1S/C16H18ClNO/c1-11-9-15(10-12(2)16(11)17)19-8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyOPJJOSXMNOENIT-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.16
Rot. Bonds4

About 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline

4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline (PubChem CID 43519772) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
PubChem CID43519772
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(OCCc2ccc(N)cc2)cc(C)c1Cl
InChIInChI=1S/C16H18ClNO/c1-11-9-15(10-12(2)16(11)17)19-8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyOPJJOSXMNOENIT-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline
CID 107724479
4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
CID 55258225
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
CID 103566552
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39438979
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20984235
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline (CID 43519772) is 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline is Cc1cc(OCCc2ccc(N)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The InChIKey is OPJJOSXMNOENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-9-15(10-12(2)16(11)17)19-8-7-13-3-5-14(18)6-4-13/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 43519772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).