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

C17H20ClNO — CID 106701502

IUPAC2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h5-11H,4,19H2,1-3H3
InChIKeyYUGDKMSPNSOSEB-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.40
Rot. Bonds4

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

2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 106701502) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID106701502
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h5-11H,4,19H2,1-3H3
InChIKeyYUGDKMSPNSOSEB-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 106701502) is 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is YUGDKMSPNSOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h5-11H,4,19H2,1-3H3.
What are the key properties of 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
2-chloro-4-[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 2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 106701502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).