2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride

C14H22BrClN2 — CID 120728391

IUPAC2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCl.NCCC1CCCN(Cc2ccccc2Br)C1
InChIInChI=1S/C14H21BrN2.ClH/c15-14-6-2-1-5-13(14)11-17-9-3-4-12(10-17)7-8-16;/h1-2,5-6,12H,3-4,7-11,16H2;1H
InChIKeyKALJIILHRQGDNQ-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.43
Rot. Bonds4

About 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride

2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120728391) has the molecular formula C14H22BrClN2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
PubChem CID120728391
Molecular FormulaC14H22BrClN2
Molecular Weight333.70 g/mol
Exact Mass332.07
IUPAC Name2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCl.NCCC1CCCN(Cc2ccccc2Br)C1
InChIInChI=1S/C14H21BrN2.ClH/c15-14-6-2-1-5-13(14)11-17-9-3-4-12(10-17)7-8-16;/h1-2,5-6,12H,3-4,7-11,16H2;1H
InChIKeyKALJIILHRQGDNQ-UHFFFAOYSA-N
XLogP3.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915654
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)piperidine
CID 63388518
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
CID 80679308
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
(3S)-1-[(2-bromophenyl)methyl]piperidin-3-amine
CID 24904438
2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728614
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
3-bromo-1-[(2-bromophenyl)methyl]piperidine
CID 80679518
2-[3-(2-aminoethyl)piperidin-1-yl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 120728275
2-[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 112652826
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride (CID 120728391) is 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride is Cl.NCCC1CCCN(Cc2ccccc2Br)C1.
What is the InChIKey of 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is KALJIILHRQGDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2.ClH/c15-14-6-2-1-5-13(14)11-17-9-3-4-12(10-17)7-8-16;/h1-2,5-6,12H,3-4,7-11,16H2;1H.
What are the key properties of 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 333.70 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120728391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).