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

C15H21BrN2O — CID 124513786

IUPAC[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCC[C@@H]([C@@H](C)N)C1
InChIInChI=1S/C15H21BrN2O/c1-10-13(6-3-7-14(10)16)15(19)18-8-4-5-12(9-18)11(2)17/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3/t11-,12-/m1/s1
InChIKeyOSLCJVKLLXUNOE-VXGBXAGGSA-N
MW325.25 g/mol
LogP2.96
Rot. Bonds2

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

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone (PubChem CID 124513786) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
PubChem CID124513786
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCC[C@@H]([C@@H](C)N)C1
InChIInChI=1S/C15H21BrN2O/c1-10-13(6-3-7-14(10)16)15(19)18-8-4-5-12(9-18)11(2)17/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3/t11-,12-/m1/s1
InChIKeyOSLCJVKLLXUNOE-VXGBXAGGSA-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

Analyze [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 97161048
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone (CID 124513786) is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone is Cc1c(Br)cccc1C(=O)N1CCC[C@@H]([C@@H](C)N)C1.
What is the InChIKey of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The InChIKey is OSLCJVKLLXUNOE-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10-13(6-3-7-14(10)16)15(19)18-8-4-5-12(9-18)11(2)17/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone?
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-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 [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 124513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).