N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline

C15H24BrN — CID 65012587

IUPACN-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
SMILESCCCC(CBr)CN(C)c1ccc(CC)cc1
InChIInChI=1S/C15H24BrN/c1-4-6-14(11-16)12-17(3)15-9-7-13(5-2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyVDTNFFAQRWNGBB-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.50
Rot. Bonds7

About N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline

N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline (PubChem CID 65012587) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
PubChem CID65012587
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
SMILESCCCC(CBr)CN(C)c1ccc(CC)cc1
InChIInChI=1S/C15H24BrN/c1-4-6-14(11-16)12-17(3)15-9-7-13(5-2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyVDTNFFAQRWNGBB-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.50
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 N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline?
The IUPAC name of N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline (CID 65012587) is N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline.
What is the SMILES notation for N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline?
The canonical SMILES for N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline is CCCC(CBr)CN(C)c1ccc(CC)cc1.
What is the InChIKey of N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline?
The InChIKey is VDTNFFAQRWNGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-4-6-14(11-16)12-17(3)15-9-7-13(5-2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline?
N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline has a molecular weight of 298.27 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline is sourced from PubChem (CID 65012587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).