1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one

C16H22BrNO2 — CID 80678009

IUPAC1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C16H22BrNO2/c1-13-3-2-4-15(11-13)20-10-7-16(19)18-8-5-14(12-17)6-9-18/h2-4,11,14H,5-10,12H2,1H3
InChIKeyDIWZKLQXZCNOMS-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.40
Rot. Bonds5

About 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one

1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one (PubChem CID 80678009) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
PubChem CID80678009
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C16H22BrNO2/c1-13-3-2-4-15(11-13)20-10-7-16(19)18-8-5-14(12-17)6-9-18/h2-4,11,14H,5-10,12H2,1H3
InChIKeyDIWZKLQXZCNOMS-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
2-[1-[4-(3-methylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 56813577
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
1-(4-amino-3-methylpiperidin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 79867710
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one (CID 80678009) is 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCC(CBr)CC2)c1.
What is the InChIKey of 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The InChIKey is DIWZKLQXZCNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-13-3-2-4-15(11-13)20-10-7-16(19)18-8-5-14(12-17)6-9-18/h2-4,11,14H,5-10,12H2,1H3.
What are the key properties of 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 80678009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).