[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

C16H20BrNO — CID 107127697

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(C1CCc2ccccc2C1)N1CCC(CBr)C1
InChIInChI=1S/C16H20BrNO/c17-10-12-7-8-18(11-12)16(19)15-6-5-13-3-1-2-4-14(13)9-15/h1-4,12,15H,5-11H2
InChIKeyYZSWRDBLZVJLHU-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.03
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (PubChem CID 107127697) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
PubChem CID107127697
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(C1CCc2ccccc2C1)N1CCC(CBr)C1
InChIInChI=1S/C16H20BrNO/c17-10-12-7-8-18(11-12)16(19)15-6-5-13-3-1-2-4-14(13)9-15/h1-4,12,15H,5-11H2
InChIKeyYZSWRDBLZVJLHU-UHFFFAOYSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.03
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

[(3R)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127292
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methanone
CID 96571349
[(3R)-3-methylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126386
[1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119071782
[3-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107125909
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126803
(3-ethyl-3-hydroxyazetidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127094
2,3-dihydro-1H-inden-2-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 106703940
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
2,3-dihydro-1H-inden-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 112531224
[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 45180063
2,3-dihydro-1H-inden-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 112530917

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (CID 107127697) is [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is O=C(C1CCc2ccccc2C1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is YZSWRDBLZVJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-10-12-7-8-18(11-12)16(19)15-6-5-13-3-1-2-4-14(13)9-15/h1-4,12,15H,5-11H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 322.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 107127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).