5-chloro-2-(2-methylprop-2-enyl)aniline

C10H12ClN — CID 130018936

IUPAC5-chloro-2-(2-methylprop-2-enyl)aniline
SMILESC=C(C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C10H12ClN/c1-7(2)5-8-3-4-9(11)6-10(8)12/h3-4,6H,1,5,12H2,2H3
InChIKeyJDUJPWAWBRUJLO-UHFFFAOYSA-N
MW181.67 g/mol
LogP3.04
Rot. Bonds2

About 5-chloro-2-(2-methylprop-2-enyl)aniline

5-chloro-2-(2-methylprop-2-enyl)aniline (PubChem CID 130018936) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 5-chloro-2-(2-methylprop-2-enyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2-methylprop-2-enyl)aniline
PubChem CID130018936
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name5-chloro-2-(2-methylprop-2-enyl)aniline
SMILESC=C(C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C10H12ClN/c1-7(2)5-8-3-4-9(11)6-10(8)12/h3-4,6H,1,5,12H2,2H3
InChIKeyJDUJPWAWBRUJLO-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 53.04
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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Related Compounds

5-Chloro-2-methylaniline
CID 7260
3-Chloro-4-methylaniline
CID 7255
2-Ethylaniline
CID 11357
4-Chloro-2-toluidine
CID 7251
p-Chloro-o-toluidine hydrochloride
CID 18487
2-Chloro-p-toluidine
CID 12007
2-Chloro-6-methylaniline
CID 6897
3-Chloro-4-methylaniline hydrochloride
CID 62651
3-Chloro-2-methylaniline
CID 6894
2-Propylaniline
CID 15759
2-Chloro-5-methylaniline
CID 66770
2-Amino-6-chlorobenzonitrile
CID 81056

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylprop-2-enyl)aniline?
The IUPAC name of 5-chloro-2-(2-methylprop-2-enyl)aniline (CID 130018936) is 5-chloro-2-(2-methylprop-2-enyl)aniline.
What is the SMILES notation for 5-chloro-2-(2-methylprop-2-enyl)aniline?
The canonical SMILES for 5-chloro-2-(2-methylprop-2-enyl)aniline is C=C(C)Cc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(2-methylprop-2-enyl)aniline?
The InChIKey is JDUJPWAWBRUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN/c1-7(2)5-8-3-4-9(11)6-10(8)12/h3-4,6H,1,5,12H2,2H3.
What are the key properties of 5-chloro-2-(2-methylprop-2-enyl)aniline?
5-chloro-2-(2-methylprop-2-enyl)aniline has a molecular weight of 181.67 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylprop-2-enyl)aniline is sourced from PubChem (CID 130018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).