[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone

C17H22BrNO — CID 80666601

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CCCCC1CCBr
InChIInChI=1S/C17H22BrNO/c18-10-9-16-6-1-2-11-19(16)17(20)15-8-7-13-4-3-5-14(13)12-15/h7-8,12,16H,1-6,9-11H2
InChIKeyNEOQMSAVRYMJQU-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.95
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone (PubChem CID 80666601) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
PubChem CID80666601
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CCCCC1CCBr
InChIInChI=1S/C17H22BrNO/c18-10-9-16-6-1-2-11-19(16)17(20)15-8-7-13-4-3-5-14(13)12-15/h7-8,12,16H,1-6,9-11H2
InChIKeyNEOQMSAVRYMJQU-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-hydroxyethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60742117
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
2-[(2R)-1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-2-yl]acetamide
CID 95293673
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567
(2-propylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 83052849
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95323101
2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone (CID 80666601) is [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone is O=C(c1ccc2c(c1)CCC2)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
The InChIKey is NEOQMSAVRYMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c18-10-9-16-6-1-2-11-19(16)17(20)15-8-7-13-4-3-5-14(13)12-15/h7-8,12,16H,1-6,9-11H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone has a molecular weight of 336.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone is sourced from PubChem (CID 80666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).