3-(4-chlorobut-1-enyl)-4-methylaniline

C11H14ClN — CID 170498859

IUPAC3-(4-chlorobut-1-enyl)-4-methylaniline
SMILESCc1ccc(N)cc1C=CCCCl
InChIInChI=1S/C11H14ClN/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3
InChIKeyNMXBDDNJQUUFTO-UHFFFAOYSA-N
MW195.69 g/mol
LogP3.22
Rot. Bonds3

About 3-(4-chlorobut-1-enyl)-4-methylaniline

3-(4-chlorobut-1-enyl)-4-methylaniline (PubChem CID 170498859) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-4-methylaniline.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-4-methylaniline
PubChem CID170498859
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name3-(4-chlorobut-1-enyl)-4-methylaniline
SMILESCc1ccc(N)cc1C=CCCCl
InChIInChI=1S/C11H14ClN/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3
InChIKeyNMXBDDNJQUUFTO-UHFFFAOYSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-4-methylaniline?
The IUPAC name of 3-(4-chlorobut-1-enyl)-4-methylaniline (CID 170498859) is 3-(4-chlorobut-1-enyl)-4-methylaniline.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-4-methylaniline?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-4-methylaniline is Cc1ccc(N)cc1C=CCCCl.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-4-methylaniline?
The InChIKey is NMXBDDNJQUUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3.
What are the key properties of 3-(4-chlorobut-1-enyl)-4-methylaniline?
3-(4-chlorobut-1-enyl)-4-methylaniline has a molecular weight of 195.69 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-4-methylaniline is sourced from PubChem (CID 170498859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).