5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline

C15H23BrN2 — CID 114048234

IUPAC5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(C)c(N)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-3-4-12-5-7-18(8-6-12)15-9-11(2)14(17)10-13(15)16/h9-10,12H,3-8,17H2,1-2H3
InChIKeyVKDPWDLHCNDFQT-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.36
Rot. Bonds3

About 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline

5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline (PubChem CID 114048234) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline
PubChem CID114048234
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(C)c(N)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-3-4-12-5-7-18(8-6-12)15-9-11(2)14(17)10-13(15)16/h9-10,12H,3-8,17H2,1-2H3
InChIKeyVKDPWDLHCNDFQT-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.36
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'}

Analyze 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline?
The IUPAC name of 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline (CID 114048234) is 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline is CCCC1CCN(c2cc(C)c(N)cc2Br)CC1.
What is the InChIKey of 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline?
The InChIKey is VKDPWDLHCNDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-4-12-5-7-18(8-6-12)15-9-11(2)14(17)10-13(15)16/h9-10,12H,3-8,17H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline?
5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline has a molecular weight of 311.27 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline is sourced from PubChem (CID 114048234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).