N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline

C15H24BrNO — CID 65003789

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline
SMILESCCC(CC)(CBr)CN(C)c1cccc(OC)c1
InChIInChI=1S/C15H24BrNO/c1-5-15(6-2,11-16)12-17(3)13-8-7-9-14(10-13)18-4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyKNWPSKWRNOSTNY-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.33
Rot. Bonds7

About N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline

N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline (PubChem CID 65003789) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline
PubChem CID65003789
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline
SMILESCCC(CC)(CBr)CN(C)c1cccc(OC)c1
InChIInChI=1S/C15H24BrNO/c1-5-15(6-2,11-16)12-17(3)13-8-7-9-14(10-13)18-4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyKNWPSKWRNOSTNY-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2-ethylbutyl]-3-methoxy-N-methylaniline?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline (CID 65003789) is N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline is CCC(CC)(CBr)CN(C)c1cccc(OC)c1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline?
The InChIKey is KNWPSKWRNOSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-5-15(6-2,11-16)12-17(3)13-8-7-9-14(10-13)18-4/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline?
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline has a molecular weight of 314.27 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline is sourced from PubChem (CID 65003789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).