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

C15H16ClNO — CID 43350124

IUPAC4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline
SMILESCc1cccc(C)c1OCc1cc(N)ccc1Cl
InChIInChI=1S/C15H16ClNO/c1-10-4-3-5-11(2)15(10)18-9-12-8-13(17)6-7-14(12)16/h3-8H,9,17H2,1-2H3
InChIKeyGRSJMPWLJRKKHN-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.12
Rot. Bonds3

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

4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline (PubChem CID 43350124) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline
PubChem CID43350124
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline
SMILESCc1cccc(C)c1OCc1cc(N)ccc1Cl
InChIInChI=1S/C15H16ClNO/c1-10-4-3-5-11(2)15(10)18-9-12-8-13(17)6-7-14(12)16/h3-8H,9,17H2,1-2H3
InChIKeyGRSJMPWLJRKKHN-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline
CID 63649476
4-[(2-chloro-4-methylphenyl)methoxy]-3,5-dimethylaniline
CID 106861452
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
2-[(2-chloro-3-fluorophenyl)methoxy]-3-methylaniline
CID 112651692
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
4-[(2-chloro-5-fluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 102616192
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
CID 12526906
2-chloro-5-[2-(2,6-dimethylphenoxy)ethoxy]aniline
CID 39399797
4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 43167583
[4-[(2,6-dimethylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479266
4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline (CID 43350124) is 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline is Cc1cccc(C)c1OCc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline?
The InChIKey is GRSJMPWLJRKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10-4-3-5-11(2)15(10)18-9-12-8-13(17)6-7-14(12)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline?
4-chloro-3-[(2,6-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-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 43350124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).