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

C17H21NO — CID 2312594

IUPAC4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21NO/c1-4-17(2,3)13-5-9-15(10-6-13)19-16-11-7-14(18)8-12-16/h5-12H,4,18H2,1-3H3
InChIKeyWBBJEKAHJPQRFN-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.75
Rot. Bonds4

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

4-[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 2312594) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID2312594
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21NO/c1-4-17(2,3)13-5-9-15(10-6-13)19-16-11-7-14(18)8-12-16/h5-12H,4,18H2,1-3H3
InChIKeyWBBJEKAHJPQRFN-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 2312594) is 4-[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 4-[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is WBBJEKAHJPQRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-17(2,3)13-5-9-15(10-6-13)19-16-11-7-14(18)8-12-16/h5-12H,4,18H2,1-3H3.
What are the key properties of 4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
4-[4-(2-methylbutan-2-yl)phenoxy]aniline has a molecular weight of 255.36 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 2312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).