2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline

C17H29N — CID 138729506

IUPAC2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline
SMILESCC(C)Cc1cc(N)c(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C17H29N/c1-11(2)8-13-9-16(18)15(17(5,6)7)10-14(13)12(3)4/h9-12H,8,18H2,1-7H3
InChIKeyPZNUQCDVZJACKH-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.89
Rot. Bonds3

About 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline

2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline (PubChem CID 138729506) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline
PubChem CID138729506
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline
SMILESCC(C)Cc1cc(N)c(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C17H29N/c1-11(2)8-13-9-16(18)15(17(5,6)7)10-14(13)12(3)4/h9-12H,8,18H2,1-7H3
InChIKeyPZNUQCDVZJACKH-UHFFFAOYSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline?
The IUPAC name of 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline (CID 138729506) is 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline.
What is the SMILES notation for 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline?
The canonical SMILES for 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline is CC(C)Cc1cc(N)c(C(C)(C)C)cc1C(C)C.
What is the InChIKey of 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline?
The InChIKey is PZNUQCDVZJACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-11(2)8-13-9-16(18)15(17(5,6)7)10-14(13)12(3)4/h9-12H,8,18H2,1-7H3.
What are the key properties of 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline?
2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline has a molecular weight of 247.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline is sourced from PubChem (CID 138729506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).