4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

C20H27N — CID 123485897

IUPAC4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H27N/c1-19(2,3)14-20(4,5)17-10-6-15(7-11-17)16-8-12-18(21)13-9-16/h6-13H,14,21H2,1-5H3
InChIKeyZBOPZBUYUTUGDP-UHFFFAOYSA-N
MW281.44 g/mol
LogP5.65
Rot. Bonds3

About 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (PubChem CID 123485897) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
PubChem CID123485897
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCC(C)(C)CC(C)(C)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H27N/c1-19(2,3)14-20(4,5)17-10-6-15(7-11-17)16-8-12-18(21)13-9-16/h6-13H,14,21H2,1-5H3
InChIKeyZBOPZBUYUTUGDP-UHFFFAOYSA-N
XLogP5.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117431686
4-(4-aminophenyl)aniline;chloromethane
CID 174340925
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 23688526
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
CID 158792811
CID 158792811
acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
4-[1-[2,2-dimethylpropyl(methyl)amino]-2-methylpropan-2-yl]aniline
CID 80556642
4-[4-(4-amino-2,4-dimethylpentan-2-yl)phenyl]-2,4-dimethylpentan-2-amine
CID 67561114
3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
CID 176698481
trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane
CID 67902821
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The IUPAC name of 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (CID 123485897) is 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.
What is the SMILES notation for 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The canonical SMILES for 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is CC(C)(C)CC(C)(C)c1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The InChIKey is ZBOPZBUYUTUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-19(2,3)14-20(4,5)17-10-6-15(7-11-17)16-8-12-18(21)13-9-16/h6-13H,14,21H2,1-5H3.
What are the key properties of 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline has a molecular weight of 281.44 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is sourced from PubChem (CID 123485897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).