4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline

C27H49N — CID 144536858

IUPAC4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
SMILESCC.CC.CC.CCCc1ccc(N)cc1.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H18.C9H13N.3C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-2-3-8-4-6-9(10)7-5-8;3*1-2/h6-8H,1-5H3;4-7H,2-3,10H2,1H3;3*1-2H3
InChIKeyZTFFOUNLBARAMT-UHFFFAOYSA-N
MW387.70 g/mol
LogP8.90
Rot. Bonds2

About 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline

4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline (PubChem CID 144536858) has the molecular formula C27H49N and a molecular weight of 387.70 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
PubChem CID144536858
Molecular FormulaC27H49N
Molecular Weight387.70 g/mol
Exact Mass387.39
IUPAC Name4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
SMILESCC.CC.CC.CCCc1ccc(N)cc1.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H18.C9H13N.3C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-2-3-8-4-6-9(10)7-5-8;3*1-2/h6-8H,1-5H3;4-7H,2-3,10H2,1H3;3*1-2H3
InChIKeyZTFFOUNLBARAMT-UHFFFAOYSA-N
XLogP8.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
1-(3,4-dimethylphenyl)-2-(4-ethylphenyl)propan-2-amine
CID 63408206
2-(2,2-dimethylpropyl)-1-methyl-4-propylbenzene
CID 144633888
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
1-(4-ethylphenyl)-1-(4-propylphenyl)ethanamine
CID 63408118
tert-butyl carbamate;4-propylaniline
CID 174513475
5-tert-butyl-2-methylaniline
CID 13089979
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
N-[4-(4-aminophenyl)phenyl]-4-propyl-N-(4-propylphenyl)aniline
CID 67658783
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 43519822

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline?
The IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline (CID 144536858) is 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline.
What is the SMILES notation for 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline?
The canonical SMILES for 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline is CC.CC.CC.CCCc1ccc(N)cc1.Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline?
The InChIKey is ZTFFOUNLBARAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C9H13N.3C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-2-3-8-4-6-9(10)7-5-8;3*1-2/h6-8H,1-5H3;4-7H,2-3,10H2,1H3;3*1-2H3.
What are the key properties of 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline?
4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline has a molecular weight of 387.70 g/mol, XLogP of 8.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline is sourced from PubChem (CID 144536858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).