5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline

C16H18ClNO — CID 54798398

IUPAC5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCc1ccc(Cl)cc1NCCOc1ccccc1C
InChIInChI=1S/C16H18ClNO/c1-12-7-8-14(17)11-15(12)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3
InChIKeyZQHBYLIWMUUAJN-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.45
Rot. Bonds5

About 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline

5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline (PubChem CID 54798398) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
PubChem CID54798398
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCc1ccc(Cl)cc1NCCOc1ccccc1C
InChIInChI=1S/C16H18ClNO/c1-12-7-8-14(17)11-15(12)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3
InChIKeyZQHBYLIWMUUAJN-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095779
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
1-(5-chloro-2-methylanilino)-3-(2-methylphenoxy)propan-2-ol
CID 60903378
5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39394866
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
N-[2-(2,4-dichlorophenoxy)ethyl]-2,3-dimethylaniline
CID 54797951
1-(5-chloro-2-hydroxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883820
1-(4-chloro-2-methylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969838

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline (CID 54798398) is 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline is Cc1ccc(Cl)cc1NCCOc1ccccc1C.
What is the InChIKey of 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The InChIKey is ZQHBYLIWMUUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-7-8-14(17)11-15(12)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline is sourced from PubChem (CID 54798398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).