3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline

C14H21BrN2 — CID 100804820

IUPAC3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline
SMILESCCc1cc(N)cc(Br)c1N1CCC[C@@H](C)C1
InChIInChI=1S/C14H21BrN2/c1-3-11-7-12(16)8-13(15)14(11)17-6-4-5-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m1/s1
InChIKeyZWMJUZITSPXZTH-SNVBAGLBSA-N
MW297.24 g/mol
LogP3.83
Rot. Bonds2

About 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline

3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline (PubChem CID 100804820) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline
PubChem CID100804820
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline
SMILESCCc1cc(N)cc(Br)c1N1CCC[C@@H](C)C1
InChIInChI=1S/C14H21BrN2/c1-3-11-7-12(16)8-13(15)14(11)17-6-4-5-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m1/s1
InChIKeyZWMJUZITSPXZTH-SNVBAGLBSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.83
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-[(3R)-3-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline (CID 100804820) is 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline is CCc1cc(N)cc(Br)c1N1CCC[C@@H](C)C1.
What is the InChIKey of 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline?
The InChIKey is ZWMJUZITSPXZTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-3-11-7-12(16)8-13(15)14(11)17-6-4-5-10(2)9-17/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline?
3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.83, 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-[(3R)-3-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 100804820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).