(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone

C17H18BrNO — CID 102962324

IUPAC(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
SMILESCC1CCN(C(=O)c2ccc3ccccc3c2)CC1Br
InChIInChI=1S/C17H18BrNO/c1-12-8-9-19(11-16(12)18)17(20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyLLOPDLIZEGYJGO-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.09
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone

(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone (PubChem CID 102962324) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
PubChem CID102962324
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
SMILESCC1CCN(C(=O)c2ccc3ccccc3c2)CC1Br
InChIInChI=1S/C17H18BrNO/c1-12-8-9-19(11-16(12)18)17(20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyLLOPDLIZEGYJGO-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.09
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-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
(6-bromonaphthalen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900236
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 114500719
(3-naphthalen-2-ylpyrrolidin-1-yl)-phenylmethanone
CID 140969221
1-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 102962438
[3-(aminomethyl)piperidin-1-yl]-naphthalen-2-ylmethanone;hydrochloride
CID 119465103
[4-(fluoromethyl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 155977046
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
cyclopropyl-[4-(naphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 9389888

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone (CID 102962324) is (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone is CC1CCN(C(=O)c2ccc3ccccc3c2)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone?
The InChIKey is LLOPDLIZEGYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12-8-9-19(11-16(12)18)17(20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,16H,8-9,11H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone?
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone has a molecular weight of 332.24 g/mol, XLogP of 4.09, 1 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)-naphthalen-2-ylmethanone is sourced from PubChem (CID 102962324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).