N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide

C13H15BrClNO — CID 114315780

IUPACN-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC(Br)C2CC2)c1
InChIInChI=1S/C13H15BrClNO/c1-8-4-10(6-11(15)5-8)13(17)16-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17)
InChIKeyBKQVFASZUYJRBZ-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.55
Rot. Bonds4

About N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide

N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide (PubChem CID 114315780) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide
PubChem CID114315780
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC(Br)C2CC2)c1
InChIInChI=1S/C13H15BrClNO/c1-8-4-10(6-11(15)5-8)13(17)16-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17)
InChIKeyBKQVFASZUYJRBZ-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

3-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-5-methylbenzamide
CID 81323274
N-(2-bromo-2-cyclopropylethyl)-3-chlorobenzamide
CID 114315975
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
N-(2-cyclopropyl-2-hydroxyethyl)-3,5-dimethylbenzamide
CID 55172737
N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
CID 114315854
N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide
CID 114315768
3-chloro-5-methyl-N-(2-oxopropyl)benzamide
CID 81323572
N-(2-bromo-2-cyclopropylethyl)-6-methylpyridine-3-carboxamide
CID 114315764
N-(2-bromo-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 114315762
3-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylbenzamide
CID 115306479
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide (CID 114315780) is N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCC(Br)C2CC2)c1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide?
The InChIKey is BKQVFASZUYJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-8-4-10(6-11(15)5-8)13(17)16-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide?
N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-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-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide is sourced from PubChem (CID 114315780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).