N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine

C17H27BrN2 — CID 63551604

IUPACN-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCC(C)CC1C
InChIInChI=1S/C17H27BrN2/c1-4-8-19-12-15-5-6-16(18)11-17(15)20-9-7-13(2)10-14(20)3/h5-6,11,13-14,19H,4,7-10,12H2,1-3H3
InChIKeyVZRRZYWLSQSORE-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.57
Rot. Bonds5

About N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 63551604) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID63551604
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCC(C)CC1C
InChIInChI=1S/C17H27BrN2/c1-4-8-19-12-15-5-6-16(18)11-17(15)20-9-7-13(2)10-14(20)3/h5-6,11,13-14,19H,4,7-10,12H2,1-3H3
InChIKeyVZRRZYWLSQSORE-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
1-[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]butan-2-amine
CID 63795722
N-[[4-chloro-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114850627
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
N-[[2-(2,4-dimethylpiperidin-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 62332170
N-[[2-(2-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43280373
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 63217536
N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
CID 43280572
N-[[2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 62331056
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine (CID 63551604) is N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCC(C)CC1C.
What is the InChIKey of N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is VZRRZYWLSQSORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-8-19-12-15-5-6-16(18)11-17(15)20-9-7-13(2)10-14(20)3/h5-6,11,13-14,19H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 339.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63551604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).