4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide

C15H19BrClNO — CID 113397023

IUPAC4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(CCl)CCCC2)ccc1Br
InChIInChI=1S/C15H19BrClNO/c1-11-8-12(4-5-13(11)16)14(19)18-10-15(9-17)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyJPYCECGFMTZURX-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.29
Rot. Bonds4

About 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide

4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide (PubChem CID 113397023) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
PubChem CID113397023
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(CCl)CCCC2)ccc1Br
InChIInChI=1S/C15H19BrClNO/c1-11-8-12(4-5-13(11)16)14(19)18-10-15(9-17)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyJPYCECGFMTZURX-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-methylbenzamide
CID 114108124
4-bromo-3-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 113294779
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115455941
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 115363867
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide?
The IUPAC name of 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide (CID 113397023) is 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide is Cc1cc(C(=O)NCC2(CCl)CCCC2)ccc1Br.
What is the InChIKey of 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide?
The InChIKey is JPYCECGFMTZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-11-8-12(4-5-13(11)16)14(19)18-10-15(9-17)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide?
4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide has a molecular weight of 344.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 113397023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).