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

C15H21BrN2O — CID 81112057

IUPAC[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCCC2CCN)c1
InChIInChI=1S/C15H21BrN2O/c1-11-5-6-14(16)13(10-11)15(19)18-9-3-2-4-12(18)7-8-17/h5-6,10,12H,2-4,7-9,17H2,1H3
InChIKeySHERMQJPCBMNAX-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.10
Rot. Bonds3

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

[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone (PubChem CID 81112057) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
PubChem CID81112057
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCCC2CCN)c1
InChIInChI=1S/C15H21BrN2O/c1-11-5-6-14(16)13(10-11)15(19)18-9-3-2-4-12(18)7-8-17/h5-6,10,12H,2-4,7-9,17H2,1H3
InChIKeySHERMQJPCBMNAX-UHFFFAOYSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114374400
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
[2-(2-aminoethyl)piperidin-1-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956136
[2-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186852
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The IUPAC name of [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone (CID 81112057) is [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The canonical SMILES for [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone is Cc1ccc(Br)c(C(=O)N2CCCCC2CCN)c1.
What is the InChIKey of [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
The InChIKey is SHERMQJPCBMNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-5-6-14(16)13(10-11)15(19)18-9-3-2-4-12(18)7-8-17/h5-6,10,12H,2-4,7-9,17H2,1H3.
What are the key properties of [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone?
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone is sourced from PubChem (CID 81112057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).