N-[2-(bromomethyl)butyl]-N-ethylaniline

C13H20BrN — CID 65000533

IUPACN-[2-(bromomethyl)butyl]-N-ethylaniline
SMILESCCC(CBr)CN(CC)c1ccccc1
InChIInChI=1S/C13H20BrN/c1-3-12(10-14)11-15(4-2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyIKGRBIDORRWQNG-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.93
Rot. Bonds6

About N-[2-(bromomethyl)butyl]-N-ethylaniline

N-[2-(bromomethyl)butyl]-N-ethylaniline (PubChem CID 65000533) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)butyl]-N-ethylaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)butyl]-N-ethylaniline
PubChem CID65000533
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC NameN-[2-(bromomethyl)butyl]-N-ethylaniline
SMILESCCC(CBr)CN(CC)c1ccccc1
InChIInChI=1S/C13H20BrN/c1-3-12(10-14)11-15(4-2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyIKGRBIDORRWQNG-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)butyl]-N-ethylaniline?
The IUPAC name of N-[2-(bromomethyl)butyl]-N-ethylaniline (CID 65000533) is N-[2-(bromomethyl)butyl]-N-ethylaniline.
What is the SMILES notation for N-[2-(bromomethyl)butyl]-N-ethylaniline?
The canonical SMILES for N-[2-(bromomethyl)butyl]-N-ethylaniline is CCC(CBr)CN(CC)c1ccccc1.
What is the InChIKey of N-[2-(bromomethyl)butyl]-N-ethylaniline?
The InChIKey is IKGRBIDORRWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-3-12(10-14)11-15(4-2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of N-[2-(bromomethyl)butyl]-N-ethylaniline?
N-[2-(bromomethyl)butyl]-N-ethylaniline has a molecular weight of 270.21 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)butyl]-N-ethylaniline is sourced from PubChem (CID 65000533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).