2-propan-2-ylaniline

C9H13N — CID 12561

IUPAC2-propan-2-ylaniline
SMILESCC(C)c1ccccc1N
InChIInChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
InChIKeyYKOLZVXSPGIIBJ-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.39
Rot. Bonds1

About 2-propan-2-ylaniline

2-propan-2-ylaniline (PubChem CID 12561) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-propan-2-ylaniline.

Molecular Properties

Compound Name2-propan-2-ylaniline
PubChem CID12561
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-propan-2-ylaniline
SMILESCC(C)c1ccccc1N
InChIInChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
InChIKeyYKOLZVXSPGIIBJ-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.39
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
4,4-Diaminodiphenylmethane
CID 7577
2,4-Diaminotoluene
CID 7261
o-Tolidine
CID 8413
p-Toluidine
CID 7813
Benzidine
CID 7111
2,4-Dimethylaniline
CID 7250
4-Aminobiphenyl
CID 7102
2,6-Diaminotoluene
CID 13205
2,3-Diaminotoluene
CID 17593
2,5-Diaminotoluene
CID 7252
2-Aminobiphenyl
CID 7015

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylaniline?
The IUPAC name of 2-propan-2-ylaniline (CID 12561) is 2-propan-2-ylaniline.
What is the SMILES notation for 2-propan-2-ylaniline?
The canonical SMILES for 2-propan-2-ylaniline is CC(C)c1ccccc1N.
What is the InChIKey of 2-propan-2-ylaniline?
The InChIKey is YKOLZVXSPGIIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3.
What are the key properties of 2-propan-2-ylaniline?
2-propan-2-ylaniline has a molecular weight of 135.21 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylaniline is sourced from PubChem (CID 12561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).