(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone

C16H20BrNO — CID 102962104

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
SMILESCC1CCN(C(=O)C2CC2c2ccccc2)CC1Br
InChIInChI=1S/C16H20BrNO/c1-11-7-8-18(10-15(11)17)16(19)14-9-13(14)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyARVZEZAAXXQWFN-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.42
Rot. Bonds2

About (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone (PubChem CID 102962104) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
PubChem CID102962104
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
SMILESCC1CCN(C(=O)C2CC2c2ccccc2)CC1Br
InChIInChI=1S/C16H20BrNO/c1-11-7-8-18(10-15(11)17)16(19)14-9-13(14)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyARVZEZAAXXQWFN-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
[3-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81479336
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
(3R)-N-methyl-N-phenyl-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 124862372
(3R)-N-methyl-N-phenyl-1-[(1S,2S)-2-phenylcyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 100650532
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81478205
2-[1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl]acetic acid
CID 81368111
[(1R,2S)-2-aminocyclopentyl]-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]methanone
CID 125146424
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
(3R)-1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 125147595

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone (CID 102962104) is (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone is CC1CCN(C(=O)C2CC2c2ccccc2)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone?
The InChIKey is ARVZEZAAXXQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-11-7-8-18(10-15(11)17)16(19)14-9-13(14)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone has a molecular weight of 322.25 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 102962104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).