5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide

C13H15BrClNO — CID 115455960

IUPAC5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(14)6-11(9)12(17)16-8-13(7-15)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNNGKVSAFUXAXGN-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.51
Rot. Bonds4

About 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide

5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide (PubChem CID 115455960) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
PubChem CID115455960
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(14)6-11(9)12(17)16-8-13(7-15)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNNGKVSAFUXAXGN-UHFFFAOYSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.51
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

5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-hydroxybenzamide
CID 107730444
5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
2,4-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107941305
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
CID 107984007
5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
CID 107302287
2,4-dibromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzamide
CID 107941471
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-methylthiophene-3-carboxamide
CID 115456183
5-bromo-N-(5-chloropentyl)-2-methylbenzamide
CID 107321142
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide?
The IUPAC name of 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide (CID 115455960) is 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCC1(CCl)CC1.
What is the InChIKey of 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide?
The InChIKey is NNGKVSAFUXAXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-2-3-10(14)6-11(9)12(17)16-8-13(7-15)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide?
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide has a molecular weight of 316.63 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 115455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).