3-bromo-5-ethyl-4-piperidin-1-ylaniline

C13H19BrN2 — CID 91681100

IUPAC3-bromo-5-ethyl-4-piperidin-1-ylaniline
SMILESCCc1cc(N)cc(Br)c1N1CCCCC1
InChIInChI=1S/C13H19BrN2/c1-2-10-8-11(15)9-12(14)13(10)16-6-4-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyURLJZMJLHMMRLS-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.58
Rot. Bonds2

About 3-bromo-5-ethyl-4-piperidin-1-ylaniline

3-bromo-5-ethyl-4-piperidin-1-ylaniline (PubChem CID 91681100) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-bromo-5-ethyl-4-piperidin-1-ylaniline.

Molecular Properties

Compound Name3-bromo-5-ethyl-4-piperidin-1-ylaniline
PubChem CID91681100
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name3-bromo-5-ethyl-4-piperidin-1-ylaniline
SMILESCCc1cc(N)cc(Br)c1N1CCCCC1
InChIInChI=1S/C13H19BrN2/c1-2-10-8-11(15)9-12(14)13(10)16-6-4-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyURLJZMJLHMMRLS-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethyl-4-piperidin-1-ylaniline?
The IUPAC name of 3-bromo-5-ethyl-4-piperidin-1-ylaniline (CID 91681100) is 3-bromo-5-ethyl-4-piperidin-1-ylaniline.
What is the SMILES notation for 3-bromo-5-ethyl-4-piperidin-1-ylaniline?
The canonical SMILES for 3-bromo-5-ethyl-4-piperidin-1-ylaniline is CCc1cc(N)cc(Br)c1N1CCCCC1.
What is the InChIKey of 3-bromo-5-ethyl-4-piperidin-1-ylaniline?
The InChIKey is URLJZMJLHMMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-2-10-8-11(15)9-12(14)13(10)16-6-4-3-5-7-16/h8-9H,2-7,15H2,1H3.
What are the key properties of 3-bromo-5-ethyl-4-piperidin-1-ylaniline?
3-bromo-5-ethyl-4-piperidin-1-ylaniline has a molecular weight of 283.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethyl-4-piperidin-1-ylaniline is sourced from PubChem (CID 91681100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).