3-tert-butyl-2-propan-2-ylaniline

C13H21N — CID 59734465

IUPAC3-tert-butyl-2-propan-2-ylaniline
SMILESCC(C)c1c(N)cccc1C(C)(C)C
InChIInChI=1S/C13H21N/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)14/h6-9H,14H2,1-5H3
InChIKeyTVXBICNHTBYJNB-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.69
Rot. Bonds1

About 3-tert-butyl-2-propan-2-ylaniline

3-tert-butyl-2-propan-2-ylaniline (PubChem CID 59734465) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-tert-butyl-2-propan-2-ylaniline.

Molecular Properties

Compound Name3-tert-butyl-2-propan-2-ylaniline
PubChem CID59734465
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-tert-butyl-2-propan-2-ylaniline
SMILESCC(C)c1c(N)cccc1C(C)(C)C
InChIInChI=1S/C13H21N/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)14/h6-9H,14H2,1-5H3
InChIKeyTVXBICNHTBYJNB-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.69
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

O-Toluidine
CID 7242
1-Naphthylamine
CID 8640
2,5-Diaminotoluene
CID 7252
2-Aminobiphenyl
CID 7015
3,5-Dimethylaniline
CID 7949
1,5-Diaminonaphthalene
CID 16720
3,4-Dimethylaniline
CID 7248
2,5-Dimethylaniline
CID 7259
m-Toluidine
CID 7934
2,4,5-Trimethylaniline
CID 8717
2-Toluidine hydrochloride
CID 12484
4-Isopropylaniline
CID 7464

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-propan-2-ylaniline?
The IUPAC name of 3-tert-butyl-2-propan-2-ylaniline (CID 59734465) is 3-tert-butyl-2-propan-2-ylaniline.
What is the SMILES notation for 3-tert-butyl-2-propan-2-ylaniline?
The canonical SMILES for 3-tert-butyl-2-propan-2-ylaniline is CC(C)c1c(N)cccc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-propan-2-ylaniline?
The InChIKey is TVXBICNHTBYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)14/h6-9H,14H2,1-5H3.
What are the key properties of 3-tert-butyl-2-propan-2-ylaniline?
3-tert-butyl-2-propan-2-ylaniline has a molecular weight of 191.32 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-propan-2-ylaniline is sourced from PubChem (CID 59734465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).