(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

C14H17BrClNO — CID 81117928

IUPAC(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(CCl)C2)c1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-13(15)12(7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyMTHCOEDVAQKWDB-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.85
Rot. Bonds2

About (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 81117928) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID81117928
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(CCl)C2)c1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-13(15)12(7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyMTHCOEDVAQKWDB-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.85
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

[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
CID 80973642
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 81117704
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 81117928) is (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCCC(CCl)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is MTHCOEDVAQKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-4-5-13(15)12(7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 330.65 g/mol, XLogP of 3.85, 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)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 81117928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).