4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline

C17H20ClNO — CID 115469228

IUPAC4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-11-13(18)7-10-15(16)19/h5-11H,4,19H2,1-3H3
InChIKeyLKERNDISTUKNRB-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.40
Rot. Bonds4

About 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline

4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 115469228) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID115469228
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-11-13(18)7-10-15(16)19/h5-11H,4,19H2,1-3H3
InChIKeyLKERNDISTUKNRB-UHFFFAOYSA-N
XLogP5.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.40
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

2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 20504800
2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 106701502
2-(4-butylphenoxy)-4-chloroaniline
CID 115492256
5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 26190475
3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 63457086
2-[4-(2-amino-5-chlorophenoxy)phenyl]acetonitrile
CID 115469218
[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]methanamine
CID 28966135
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]phenyl]hydrazine
CID 91743230
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 115469223
4-(2,4-dichlorophenoxy)-2-ethoxyaniline
CID 63675211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 115469228) is 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2cc(Cl)ccc2N)cc1.
What is the InChIKey of 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is LKERNDISTUKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-11-13(18)7-10-15(16)19/h5-11H,4,19H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline has a molecular weight of 289.81 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 115469228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).