[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone

C17H18BrNO2 — CID 102788284

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3ccccc3c2O)C1CBr
InChIInChI=1S/C17H18BrNO2/c1-11-8-9-19(15(11)10-18)17(21)14-7-6-12-4-2-3-5-13(12)16(14)20/h2-7,11,15,20H,8-10H2,1H3
InChIKeyOYTFYMLTMRYVHV-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.79
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone (PubChem CID 102788284) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
PubChem CID102788284
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3ccccc3c2O)C1CBr
InChIInChI=1S/C17H18BrNO2/c1-11-8-9-19(15(11)10-18)17(21)14-7-6-12-4-2-3-5-13(12)16(14)20/h2-7,11,15,20H,8-10H2,1H3
InChIKeyOYTFYMLTMRYVHV-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 80678334
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270
(1-hydroxynaphthalen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918604
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
(1-hydroxynaphthalen-2-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 111696077
(1-hydroxynaphthalen-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43392987
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
(2S)-N-hydroxy-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 87749033

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone (CID 102788284) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone is CC1CCN(C(=O)c2ccc3ccccc3c2O)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The InChIKey is OYTFYMLTMRYVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-8-9-19(15(11)10-18)17(21)14-7-6-12-4-2-3-5-13(12)16(14)20/h2-7,11,15,20H,8-10H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone is sourced from PubChem (CID 102788284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).