2,4,5-trimethylaniline

C9H13N — CID 8717

IUPAC2,4,5-trimethylaniline
SMILESCc1cc(C)c(N)cc1C
InChIInChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKeyBMIPMKQAAJKBKP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 2,4,5-trimethylaniline

2,4,5-trimethylaniline (PubChem CID 8717) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,4,5-trimethylaniline.

Molecular Properties

Compound Name2,4,5-trimethylaniline
PubChem CID8717
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,4,5-trimethylaniline
SMILESCc1cc(C)c(N)cc1C
InChIInChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKeyBMIPMKQAAJKBKP-UHFFFAOYSA-N
XLogP2.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.19
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 2,4,5-trimethylaniline?
The IUPAC name of 2,4,5-trimethylaniline (CID 8717) is 2,4,5-trimethylaniline.
What is the SMILES notation for 2,4,5-trimethylaniline?
The canonical SMILES for 2,4,5-trimethylaniline is Cc1cc(C)c(N)cc1C.
What is the InChIKey of 2,4,5-trimethylaniline?
The InChIKey is BMIPMKQAAJKBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3.
What are the key properties of 2,4,5-trimethylaniline?
2,4,5-trimethylaniline has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylaniline is sourced from PubChem (CID 8717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).