4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline

C12H15BrClN — CID 146004073

IUPAC4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(CC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClN/c1-4-15(8-9(2)3)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8H2,1,3H3
InChIKeyHNXZPFTZJLWGSQ-UHFFFAOYSA-N
MW288.62 g/mol
LogP4.50
Rot. Bonds4

About 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline

4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline (PubChem CID 146004073) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
PubChem CID146004073
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(CC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClN/c1-4-15(8-9(2)3)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8H2,1,3H3
InChIKeyHNXZPFTZJLWGSQ-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline (CID 146004073) is 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline is C=C(C)CN(CC)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
The InChIKey is HNXZPFTZJLWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-4-15(8-9(2)3)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline?
4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline has a molecular weight of 288.62 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline is sourced from PubChem (CID 146004073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).