N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide

C14H17BrClNO — CID 107100287

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-11(3-2-4-12(10)16)13(18)17-9-14(5-6-14)7-8-15/h2-4H,5-9H2,1H3,(H,17,18)
InChIKeyQYUMJAPUSCGDSF-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.94
Rot. Bonds5

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide (PubChem CID 107100287) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide
PubChem CID107100287
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-11(3-2-4-12(10)16)13(18)17-9-14(5-6-14)7-8-15/h2-4H,5-9H2,1H3,(H,17,18)
InChIKeyQYUMJAPUSCGDSF-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.94
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

3-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114758209
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 107097792
5-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-chlorobenzamide
CID 114758312
3-hydroxy-2-methyl-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103873764
3-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 107097791
3-chloro-N-[(3-hydroxyazetidin-3-yl)methyl]-2-methylbenzamide
CID 114189517
2-amino-3-chloro-N-[(1-ethylcyclopropyl)methyl]benzamide
CID 114098998
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-chlorofuran-3-carboxamide
CID 106690207
2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
CID 114026599
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114757948
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 114758444

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide (CID 107100287) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCC1(CCBr)CC1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide?
The InChIKey is QYUMJAPUSCGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-11(3-2-4-12(10)16)13(18)17-9-14(5-6-14)7-8-15/h2-4H,5-9H2,1H3,(H,17,18).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide has a molecular weight of 330.65 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide is sourced from PubChem (CID 107100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).