4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline

C16H18ClNO — CID 79582428

IUPAC4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
SMILESCc1ccc(C)c(OCc2cc(Cl)ccc2N)c1C
InChIInChI=1S/C16H18ClNO/c1-10-4-5-11(2)16(12(10)3)19-9-13-8-14(17)6-7-15(13)18/h4-8H,9,18H2,1-3H3
InChIKeyWZEFOSZXLFEBFA-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.43
Rot. Bonds3

About 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline

4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline (PubChem CID 79582428) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
PubChem CID79582428
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
SMILESCc1ccc(C)c(OCc2cc(Cl)ccc2N)c1C
InChIInChI=1S/C16H18ClNO/c1-10-4-5-11(2)16(12(10)3)19-9-13-8-14(17)6-7-15(13)18/h4-8H,9,18H2,1-3H3
InChIKeyWZEFOSZXLFEBFA-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
4-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
CID 107168669
5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39438999
[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20994270
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 43167583
4-chloro-2-[(3-ethoxyphenoxy)methyl]aniline
CID 79583150
2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]ethanamine
CID 105350788
4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
CID 79582501
[3-fluoro-4-[(2,3,6-trimethylphenoxy)methyl]phenyl]methanamine
CID 43345550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline (CID 79582428) is 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline is Cc1ccc(C)c(OCc2cc(Cl)ccc2N)c1C.
What is the InChIKey of 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline?
The InChIKey is WZEFOSZXLFEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-10-4-5-11(2)16(12(10)3)19-9-13-8-14(17)6-7-15(13)18/h4-8H,9,18H2,1-3H3.
What are the key properties of 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline?
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline is sourced from PubChem (CID 79582428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).