N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide

C13H15BrClNO — CID 115456438

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(CBr)CC2)cc1Cl
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(6-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNDSWTJCGWFGEFY-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.55
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide (PubChem CID 115456438) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
PubChem CID115456438
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(CBr)CC2)cc1Cl
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(6-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNDSWTJCGWFGEFY-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide
CID 115456401
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-4-hydroxybenzamide
CID 103969636
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chlorobenzamide
CID 115456213
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 79040021
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
CID 103969744
3-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 103842937
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-methylbenzamide
CID 103957600
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
4-bromo-3-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 113294779

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide (CID 115456438) is N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCC2(CBr)CC2)cc1Cl.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide?
The InChIKey is NDSWTJCGWFGEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-2-3-10(6-11(9)15)12(17)16-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide has a molecular weight of 316.63 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 115456438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).