[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone

C14H18BrNO — CID 114801549

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C14H18BrNO/c1-11-3-2-4-13(9-11)14(17)16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10H2,1H3
InChIKeyNECDZEIZPUISHN-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.24
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 114801549) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
PubChem CID114801549
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C14H18BrNO/c1-11-3-2-4-13(9-11)14(17)16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10H2,1H3
InChIKeyNECDZEIZPUISHN-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.24
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

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[4-(methylaminomethyl)piperidin-1-yl]-(3-methylphenyl)methanone;hydrochloride
CID 119545466
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 121197545
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone (CID 114801549) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(CCBr)C2)c1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is NECDZEIZPUISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-3-2-4-13(9-11)14(17)16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10H2,1H3.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 296.21 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 114801549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).