benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid

C15H24BrNO2 — CID 177362556

IUPACbenzene;4-(bromomethyl)-1-ethylpiperidine;formic acid
SMILESCCN1CCC(CBr)CC1.O=CO.c1ccccc1
InChIInChI=1S/C8H16BrN.C6H6.CH2O2/c1-2-10-5-3-8(7-9)4-6-10;1-2-4-6-5-3-1;2-1-3/h8H,2-7H2,1H3;1-6H;1H,(H,2,3)
InChIKeyJJQQSOXZWLRJHI-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.50
Rot. Bonds2

About benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid

benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid (PubChem CID 177362556) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid.

Molecular Properties

Compound Namebenzene;4-(bromomethyl)-1-ethylpiperidine;formic acid
PubChem CID177362556
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Namebenzene;4-(bromomethyl)-1-ethylpiperidine;formic acid
SMILESCCN1CCC(CBr)CC1.O=CO.c1ccccc1
InChIInChI=1S/C8H16BrN.C6H6.CH2O2/c1-2-10-5-3-8(7-9)4-6-10;1-2-4-6-5-3-1;2-1-3/h8H,2-7H2,1H3;1-6H;1H,(H,2,3)
InChIKeyJJQQSOXZWLRJHI-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid?
The IUPAC name of benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid (CID 177362556) is benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid.
What is the SMILES notation for benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid?
The canonical SMILES for benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid is CCN1CCC(CBr)CC1.O=CO.c1ccccc1.
What is the InChIKey of benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid?
The InChIKey is JJQQSOXZWLRJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrN.C6H6.CH2O2/c1-2-10-5-3-8(7-9)4-6-10;1-2-4-6-5-3-1;2-1-3/h8H,2-7H2,1H3;1-6H;1H,(H,2,3).
What are the key properties of benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid?
benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid has a molecular weight of 330.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid is sourced from PubChem (CID 177362556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).