(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone

C14H17Br2NO — CID 81117231

IUPAC(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17Br2NO/c1-10-2-3-13(16)12(8-10)14(18)17-6-4-11(9-15)5-7-17/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWKUIRNZBGZHWKZ-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.00
Rot. Bonds2

About (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone (PubChem CID 81117231) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
PubChem CID81117231
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17Br2NO/c1-10-2-3-13(16)12(8-10)14(18)17-6-4-11(9-15)5-7-17/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWKUIRNZBGZHWKZ-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.00
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

(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82695761
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone (CID 81117231) is (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCC(CBr)CC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone?
The InChIKey is WKUIRNZBGZHWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-10-2-3-13(16)12(8-10)14(18)17-6-4-11(9-15)5-7-17/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone has a molecular weight of 375.10 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 81117231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).