2-(2-butan-2-ylphenoxy)-3-chloroaniline

C16H18ClNO — CID 43101029

IUPAC2-(2-butan-2-ylphenoxy)-3-chloroaniline
SMILESCCC(C)c1ccccc1Oc1c(N)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-3-11(2)12-7-4-5-10-15(12)19-16-13(17)8-6-9-14(16)18/h4-11H,3,18H2,1-2H3
InChIKeyGMZOQTJVFRZKNW-UHFFFAOYSA-N
MW275.78 g/mol
LogP5.23
Rot. Bonds4

About 2-(2-butan-2-ylphenoxy)-3-chloroaniline

2-(2-butan-2-ylphenoxy)-3-chloroaniline (PubChem CID 43101029) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-3-chloroaniline.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-3-chloroaniline
PubChem CID43101029
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-(2-butan-2-ylphenoxy)-3-chloroaniline
SMILESCCC(C)c1ccccc1Oc1c(N)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-3-11(2)12-7-4-5-10-15(12)19-16-13(17)8-6-9-14(16)18/h4-11H,3,18H2,1-2H3
InChIKeyGMZOQTJVFRZKNW-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.78
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-butan-2-ylphenoxy)-3-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-(2-iodophenoxy)aniline
CID 43479593
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
CID 54797877
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
1-(bromomethyl)-3-chloro-2-(2-propan-2-ylphenoxy)benzene
CID 114067986
6-(2-butan-2-ylphenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80881297
(1R)-1-[2-(2-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 63534177
methyl 2-[2-(2-amino-6-chlorophenoxy)phenyl]acetate
CID 13409482
4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
CID 107087329
(1R)-1-[2-(2,3-dichlorophenoxy)phenyl]propan-1-ol
CID 103960427
6-(2-butan-2-ylphenoxy)-3,5-dichloro-N-methylpyridin-2-amine
CID 102760712
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenoxy)-3-chloroaniline?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-3-chloroaniline (CID 43101029) is 2-(2-butan-2-ylphenoxy)-3-chloroaniline.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-3-chloroaniline?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-3-chloroaniline is CCC(C)c1ccccc1Oc1c(N)cccc1Cl.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-3-chloroaniline?
The InChIKey is GMZOQTJVFRZKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-3-11(2)12-7-4-5-10-15(12)19-16-13(17)8-6-9-14(16)18/h4-11H,3,18H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylphenoxy)-3-chloroaniline?
2-(2-butan-2-ylphenoxy)-3-chloroaniline has a molecular weight of 275.78 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-3-chloroaniline is sourced from PubChem (CID 43101029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).