N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline

C18H22ClNO — CID 54796627

IUPACN-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C18H22ClNO/c1-12-9-14(3)18(15(4)10-12)20-7-8-21-16-5-6-17(19)13(2)11-16/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyZPKQDMZZLFMZSJ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.06
Rot. Bonds5

About N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline

N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline (PubChem CID 54796627) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
PubChem CID54796627
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C18H22ClNO/c1-12-9-14(3)18(15(4)10-12)20-7-8-21-16-5-6-17(19)13(2)11-16/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyZPKQDMZZLFMZSJ-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.06
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

2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095882
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
CID 54798694
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
N-[2-(2,4-dimethylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796641
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802477
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199851
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
2,6-dimethyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 54798215
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol
CID 68629028

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline?
The IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline (CID 54796627) is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline?
The canonical SMILES for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline is Cc1cc(C)c(NCCOc2ccc(Cl)c(C)c2)c(C)c1.
What is the InChIKey of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline?
The InChIKey is ZPKQDMZZLFMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-12-9-14(3)18(15(4)10-12)20-7-8-21-16-5-6-17(19)13(2)11-16/h5-6,9-11,20H,7-8H2,1-4H3.
What are the key properties of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline?
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline has a molecular weight of 303.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 54796627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).