[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride

C13H17BrCl2N2O — CID 119469020

IUPAC[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H16BrClN2O.ClH/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16;/h4-5,7,10H,1-3,6,8,16H2;1H
InChIKeyBGDHSGNWIIFFRY-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.48
Rot. Bonds2

About [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride (PubChem CID 119469020) has the molecular formula C13H17BrCl2N2O and a molecular weight of 368.10 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
PubChem CID119469020
Molecular FormulaC13H17BrCl2N2O
Molecular Weight368.10 g/mol
Exact Mass365.99
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H16BrClN2O.ClH/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16;/h4-5,7,10H,1-3,6,8,16H2;1H
InChIKeyBGDHSGNWIIFFRY-UHFFFAOYSA-N
XLogP3.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
[2-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114374400
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119468080
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
CID 114027649
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[2-(aminomethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119467676
(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113230336

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride (CID 119469020) is [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride is Cl.NCC1CCCCN1C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The InChIKey is BGDHSGNWIIFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O.ClH/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16;/h4-5,7,10H,1-3,6,8,16H2;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride has a molecular weight of 368.10 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119469020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).