[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone

C15H21BrN2O — CID 81112375

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C15H21BrN2O/c1-10-5-6-14(16)13(8-10)15(19)18-7-3-4-12(9-18)11(2)17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3
InChIKeyTYRLSJPGLFFHCB-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.96
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone (PubChem CID 81112375) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
PubChem CID81112375
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C15H21BrN2O/c1-10-5-6-14(16)13(8-10)15(19)18-7-3-4-12(9-18)11(2)17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3
InChIKeyTYRLSJPGLFFHCB-UHFFFAOYSA-N
XLogP2.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 124688867
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 124691975
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 81117704
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119593508
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone (CID 81112375) is [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone is Cc1ccc(Br)c(C(=O)N2CCCC(C(C)N)C2)c1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The InChIKey is TYRLSJPGLFFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10-5-6-14(16)13(8-10)15(19)18-7-3-4-12(9-18)11(2)17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone is sourced from PubChem (CID 81112375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).