[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone

C15H19BrClNO — CID 114028204

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C15H19BrClNO/c1-10-9-13(17)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)16/h3-4,9,11-12H,5-8H2,1-2H3
InChIKeyADKOMZSGUQCZRI-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.28
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone (PubChem CID 114028204) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
PubChem CID114028204
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C15H19BrClNO/c1-10-9-13(17)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)16/h3-4,9,11-12H,5-8H2,1-2H3
InChIKeyADKOMZSGUQCZRI-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.28
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

(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 106839331
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172
[4-(1-bromoethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966411
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone (CID 114028204) is [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone is Cc1cc(Cl)ccc1C(=O)N1CCC(C(C)Br)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone?
The InChIKey is ADKOMZSGUQCZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-10-9-13(17)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)16/h3-4,9,11-12H,5-8H2,1-2H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone has a molecular weight of 344.68 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 114028204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).