2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine

C15H21BrN2 — CID 115614908

IUPAC2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H21BrN2/c1-13(16)11-17-12-14-5-7-15(8-6-14)18-9-3-2-4-10-18/h5-8,17H,1-4,9-12H2
InChIKeyNTDRTOXMTOVULP-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine

2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine (PubChem CID 115614908) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
PubChem CID115614908
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C15H21BrN2/c1-13(16)11-17-12-14-5-7-15(8-6-14)18-9-3-2-4-10-18/h5-8,17H,1-4,9-12H2
InChIKeyNTDRTOXMTOVULP-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-ethyl-2-[(4-piperidin-1-ylphenyl)methylamino]acetamide
CID 43398950
N-ethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777709
N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 43755382
1-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 62866735
ethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetate
CID 54921268
N-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777789
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
[1-[[(4-piperidin-1-ylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478336
N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-1-amine
CID 83007159
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43755063

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine (CID 115614908) is 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine is C=C(Br)CNCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is NTDRTOXMTOVULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-13(16)11-17-12-14-5-7-15(8-6-14)18-9-3-2-4-10-18/h5-8,17H,1-4,9-12H2.
What are the key properties of 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine?
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 309.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115614908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).