3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane

C22H43N — CID 176698481

IUPAC3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
SMILESCC.CC.CC(C)(C)CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
InChIInChI=1S/C18H31N.2C2H6/c1-16(2,3)12-18(7,8)14-9-13(17(4,5)6)10-15(19)11-14;2*1-2/h9-11H,12,19H2,1-8H3;2*1-2H3
InChIKeyLMGKUESMVSPZJI-UHFFFAOYSA-N
MW321.59 g/mol
LogP7.33
Rot. Bonds2

About 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane

3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane (PubChem CID 176698481) has the molecular formula C22H43N and a molecular weight of 321.59 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane.

Molecular Properties

Compound Name3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
PubChem CID176698481
Molecular FormulaC22H43N
Molecular Weight321.59 g/mol
Exact Mass321.34
IUPAC Name3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
SMILESCC.CC.CC(C)(C)CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
InChIInChI=1S/C18H31N.2C2H6/c1-16(2,3)12-18(7,8)14-9-13(17(4,5)6)10-15(19)11-14;2*1-2/h9-11H,12,19H2,1-8H3;2*1-2H3
InChIKeyLMGKUESMVSPZJI-UHFFFAOYSA-N
XLogP7.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.59
LogP ≤ 57.33
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-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 22166102
2,6-bis(2,4,4-trimethylpentan-2-yl)pyridin-4-amine;ethane
CID 176698479
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 123485897
1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 140993101
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 51983771
1,3-ditert-butyl-5-(2-methylbutan-2-yl)benzene
CID 123729518
1,3-dimethoxy-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 144886169
3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane
CID 144748432
1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene
CID 118583259

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane?
The IUPAC name of 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane (CID 176698481) is 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane.
What is the SMILES notation for 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane?
The canonical SMILES for 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane is CC.CC.CC(C)(C)CC(C)(C)c1cc(N)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane?
The InChIKey is LMGKUESMVSPZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.2C2H6/c1-16(2,3)12-18(7,8)14-9-13(17(4,5)6)10-15(19)11-14;2*1-2/h9-11H,12,19H2,1-8H3;2*1-2H3.
What are the key properties of 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane?
3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane has a molecular weight of 321.59 g/mol, XLogP of 7.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane is sourced from PubChem (CID 176698481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).