3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline

C16H18ClNO — CID 12526906

IUPAC3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
SMILESCCc1ccc(N)cc1COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H18ClNO/c1-3-12-4-5-14(18)9-13(12)10-19-15-6-7-16(17)11(2)8-15/h4-9H,3,10,18H2,1-2H3
InChIKeyYVZPVWRWFFKJJL-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.37
Rot. Bonds4

About 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline

3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline (PubChem CID 12526906) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
PubChem CID12526906
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
SMILESCCc1ccc(N)cc1COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H18ClNO/c1-3-12-4-5-14(18)9-13(12)10-19-15-6-7-16(17)11(2)8-15/h4-9H,3,10,18H2,1-2H3
InChIKeyYVZPVWRWFFKJJL-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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

3-[(2,4-dichlorophenoxy)methyl]-4-ethylaniline
CID 12526908
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
1-chloro-4-[(5-ethyl-2-methoxyphenyl)methoxy]-2-methylbenzene
CID 57398314
[4-[(4-chloro-3-methylphenoxy)methyl]-3-fluorophenyl]methanamine
CID 43530909
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
CID 3397879
4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695
[3-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]methanamine
CID 55077923
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline?
The IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline (CID 12526906) is 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline.
What is the SMILES notation for 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline?
The canonical SMILES for 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline is CCc1ccc(N)cc1COc1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline?
The InChIKey is YVZPVWRWFFKJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-3-12-4-5-14(18)9-13(12)10-19-15-6-7-16(17)11(2)8-15/h4-9H,3,10,18H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline?
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline has a molecular weight of 275.78 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline is sourced from PubChem (CID 12526906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).