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

C15H16ClNO — CID 22688136

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
SMILESCc1cc(OCc2ccc(N)cc2)cc(C)c1Cl
InChIInChI=1S/C15H16ClNO/c1-10-7-14(8-11(2)15(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3
InChIKeyYIKIQESLDFOIDE-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.12
Rot. Bonds3

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline (PubChem CID 22688136) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
PubChem CID22688136
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
SMILESCc1cc(OCc2ccc(N)cc2)cc(C)c1Cl
InChIInChI=1S/C15H16ClNO/c1-10-7-14(8-11(2)15(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3
InChIKeyYIKIQESLDFOIDE-UHFFFAOYSA-N
XLogP4.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.12
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-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 63497021
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695
4-[(4-methoxyphenyl)methoxy]-2,6-dimethylaniline
CID 170076319
4-[(3-methylphenoxy)methyl]aniline
CID 16789694
[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 43531350
3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine
CID 112828338
2-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82239981
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857
4-(phenoxymethyl)aniline
CID 12712561
4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline (CID 22688136) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline is Cc1cc(OCc2ccc(N)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline?
The InChIKey is YIKIQESLDFOIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10-7-14(8-11(2)15(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline?
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline has a molecular weight of 261.75 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 22688136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).