[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

C14H17BrClNO2 — CID 80677434

IUPAC[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrClNO2/c1-19-13-3-2-11(16)8-12(13)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyOKXKKOJPWJOTAC-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.60
Rot. Bonds3

About [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 80677434) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID80677434
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrClNO2/c1-19-13-3-2-11(16)8-12(13)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyOKXKKOJPWJOTAC-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.60
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

[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-2-ethylbutanamide
CID 108555592
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
1-(5-chloro-2-methoxybenzoyl)-N-cyclopropyl-N-methylpiperidine-4-carboxamide
CID 55627034

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 80677434) is [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is OKXKKOJPWJOTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-19-13-3-2-11(16)8-12(13)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 346.65 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 80677434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).