2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine

C15H23BrN2 — CID 115209713

IUPAC2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
SMILESCc1ccc(Br)cc1CCNCC1CCCNC1
InChIInChI=1S/C15H23BrN2/c1-12-4-5-15(16)9-14(12)6-8-18-11-13-3-2-7-17-10-13/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyIOOCWLRRVVVZBZ-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.89
Rot. Bonds5

About 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine

2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine (PubChem CID 115209713) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
PubChem CID115209713
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
SMILESCc1ccc(Br)cc1CCNCC1CCCNC1
InChIInChI=1S/C15H23BrN2/c1-12-4-5-15(16)9-14(12)6-8-18-11-13-3-2-7-17-10-13/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyIOOCWLRRVVVZBZ-UHFFFAOYSA-N
XLogP2.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 80555044
2-naphthalen-1-yl-N-(piperidin-3-ylmethyl)ethanamine
CID 115209720
N-(5-bromo-2-methylphenyl)-N-methyl-2-piperidin-3-ylacetamide
CID 115160585
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
4-[2-(5-bromo-2-methylphenyl)ethyl]piperidine
CID 116925720
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
CID 65311677
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
2-(3,5-difluorophenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 80555516
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
2-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 79016620
1-(5-bromo-2-methylphenyl)-N,N-dimethyl-2-piperidin-3-ylethanamine
CID 116906846
1-(5-bromo-2-methylphenyl)-N-methyl-2-piperidin-3-ylethanamine
CID 116951753

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine (CID 115209713) is 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine is Cc1ccc(Br)cc1CCNCC1CCCNC1.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine?
The InChIKey is IOOCWLRRVVVZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12-4-5-15(16)9-14(12)6-8-18-11-13-3-2-7-17-10-13/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine?
2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine has a molecular weight of 311.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 115209713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).