2-chloro-3-methyl-4-prop-1-en-2-ylaniline

C10H12ClN — CID 142115554

IUPAC2-chloro-3-methyl-4-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccc(N)c(Cl)c1C
InChIInChI=1S/C10H12ClN/c1-6(2)8-4-5-9(12)10(11)7(8)3/h4-5H,1,12H2,2-3H3
InChIKeyVCAXIZMGJXRMNI-UHFFFAOYSA-N
MW181.67 g/mol
LogP3.26
Rot. Bonds1

About 2-chloro-3-methyl-4-prop-1-en-2-ylaniline

2-chloro-3-methyl-4-prop-1-en-2-ylaniline (PubChem CID 142115554) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name2-chloro-3-methyl-4-prop-1-en-2-ylaniline
PubChem CID142115554
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name2-chloro-3-methyl-4-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccc(N)c(Cl)c1C
InChIInChI=1S/C10H12ClN/c1-6(2)8-4-5-9(12)10(11)7(8)3/h4-5H,1,12H2,2-3H3
InChIKeyVCAXIZMGJXRMNI-UHFFFAOYSA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 53.26
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-chloro-3-methyl-4-prop-1-en-2-ylaniline?
The IUPAC name of 2-chloro-3-methyl-4-prop-1-en-2-ylaniline (CID 142115554) is 2-chloro-3-methyl-4-prop-1-en-2-ylaniline.
What is the SMILES notation for 2-chloro-3-methyl-4-prop-1-en-2-ylaniline?
The canonical SMILES for 2-chloro-3-methyl-4-prop-1-en-2-ylaniline is C=C(C)c1ccc(N)c(Cl)c1C.
What is the InChIKey of 2-chloro-3-methyl-4-prop-1-en-2-ylaniline?
The InChIKey is VCAXIZMGJXRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN/c1-6(2)8-4-5-9(12)10(11)7(8)3/h4-5H,1,12H2,2-3H3.
What are the key properties of 2-chloro-3-methyl-4-prop-1-en-2-ylaniline?
2-chloro-3-methyl-4-prop-1-en-2-ylaniline has a molecular weight of 181.67 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-prop-1-en-2-ylaniline is sourced from PubChem (CID 142115554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).