4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline

C15H24BrN — CID 107084418

IUPAC4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(CBr)c(C)c1
InChIInChI=1S/C15H24BrN/c1-5-12(3)11-17(6-2)15-8-7-14(10-16)13(4)9-15/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyMJZCJZMPNIRZRR-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.76
Rot. Bonds6

About 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline

4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline (PubChem CID 107084418) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline
PubChem CID107084418
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC Name4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(CBr)c(C)c1
InChIInChI=1S/C15H24BrN/c1-5-12(3)11-17(6-2)15-8-7-14(10-16)13(4)9-15/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyMJZCJZMPNIRZRR-UHFFFAOYSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline (CID 107084418) is 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(CC)c1ccc(CBr)c(C)c1.
What is the InChIKey of 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline?
The InChIKey is MJZCJZMPNIRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-5-12(3)11-17(6-2)15-8-7-14(10-16)13(4)9-15/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline?
4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline has a molecular weight of 298.27 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 107084418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).