2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide

C13H15BrClNO — CID 107984007

IUPAC2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(CCl)CC2)c1Br
InChIInChI=1S/C13H15BrClNO/c1-9-3-2-4-10(11(9)14)12(17)16-8-13(7-15)5-6-13/h2-4H,5-8H2,1H3,(H,16,17)
InChIKeyJVIPLYJSDYCLTE-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.51
Rot. Bonds4

About 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide

2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide (PubChem CID 107984007) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
PubChem CID107984007
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(CCl)CC2)c1Br
InChIInChI=1S/C13H15BrClNO/c1-9-3-2-4-10(11(9)14)12(17)16-8-13(7-15)5-6-13/h2-4H,5-8H2,1H3,(H,16,17)
InChIKeyJVIPLYJSDYCLTE-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

N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
CID 103969399
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960
N-[[1-(chloromethyl)cyclopropyl]methyl]naphthalene-1-carboxamide
CID 115456005
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114757948
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-hydroxy-2-methylbenzamide
CID 103969522
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide
CID 115455970
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115456051
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-methylthiophene-3-carboxamide
CID 115456183
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
CID 107984081
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-ethoxybenzamide
CID 113313447

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide (CID 107984007) is 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2(CCl)CC2)c1Br.
What is the InChIKey of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide?
The InChIKey is JVIPLYJSDYCLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-3-2-4-10(11(9)14)12(17)16-8-13(7-15)5-6-13/h2-4H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide?
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-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 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 107984007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).