4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline

C13H17N — CID 170071435

IUPAC4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline
SMILESC=Cc1ccc(N(C)C)cc1C(=C)C
InChIInChI=1S/C13H17N/c1-6-11-7-8-12(14(4)5)9-13(11)10(2)3/h6-9H,1-2H2,3-5H3
InChIKeyPWQYIMIMLOFNSV-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.43
Rot. Bonds3

About 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline

4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline (PubChem CID 170071435) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline
PubChem CID170071435
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline
SMILESC=Cc1ccc(N(C)C)cc1C(=C)C
InChIInChI=1S/C13H17N/c1-6-11-7-8-12(14(4)5)9-13(11)10(2)3/h6-9H,1-2H2,3-5H3
InChIKeyPWQYIMIMLOFNSV-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline?
The IUPAC name of 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline (CID 170071435) is 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline.
What is the SMILES notation for 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline?
The canonical SMILES for 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline is C=Cc1ccc(N(C)C)cc1C(=C)C.
What is the InChIKey of 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline?
The InChIKey is PWQYIMIMLOFNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-6-11-7-8-12(14(4)5)9-13(11)10(2)3/h6-9H,1-2H2,3-5H3.
What are the key properties of 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline?
4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline has a molecular weight of 187.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N,N-dimethyl-3-prop-1-en-2-ylaniline is sourced from PubChem (CID 170071435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).