4-[(E)-but-2-enyl]-3,5-dimethylaniline

C12H17N — CID 121008127

IUPAC4-[(E)-but-2-enyl]-3,5-dimethylaniline
SMILESC/C=C/Cc1c(C)cc(N)cc1C
InChIInChI=1S/C12H17N/c1-4-5-6-12-9(2)7-11(13)8-10(12)3/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyONMRHTPUTPCQJU-SNAWJCMRSA-N
MW175.27 g/mol
LogP3.00
Rot. Bonds2

About 4-[(E)-but-2-enyl]-3,5-dimethylaniline

4-[(E)-but-2-enyl]-3,5-dimethylaniline (PubChem CID 121008127) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-3,5-dimethylaniline
PubChem CID121008127
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name4-[(E)-but-2-enyl]-3,5-dimethylaniline
SMILESC/C=C/Cc1c(C)cc(N)cc1C
InChIInChI=1S/C12H17N/c1-4-5-6-12-9(2)7-11(13)8-10(12)3/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyONMRHTPUTPCQJU-SNAWJCMRSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-3,5-dimethylaniline?
The IUPAC name of 4-[(E)-but-2-enyl]-3,5-dimethylaniline (CID 121008127) is 4-[(E)-but-2-enyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-[(E)-but-2-enyl]-3,5-dimethylaniline?
The canonical SMILES for 4-[(E)-but-2-enyl]-3,5-dimethylaniline is C/C=C/Cc1c(C)cc(N)cc1C.
What is the InChIKey of 4-[(E)-but-2-enyl]-3,5-dimethylaniline?
The InChIKey is ONMRHTPUTPCQJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N/c1-4-5-6-12-9(2)7-11(13)8-10(12)3/h4-5,7-8H,6,13H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-but-2-enyl]-3,5-dimethylaniline?
4-[(E)-but-2-enyl]-3,5-dimethylaniline has a molecular weight of 175.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-3,5-dimethylaniline is sourced from PubChem (CID 121008127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).