N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide

C15H21BrClNO — CID 114164820

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C15H21BrClNO/c1-4-15(5-2,9-16)10-18-14(19)12-8-6-7-11(3)13(12)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyMUSMEQGMPQSJNU-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.58
Rot. Bonds6

About N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide

N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide (PubChem CID 114164820) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide
PubChem CID114164820
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C15H21BrClNO/c1-4-15(5-2,9-16)10-18-14(19)12-8-6-7-11(3)13(12)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyMUSMEQGMPQSJNU-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.58
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

2-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-3-methylbenzamide
CID 106254833
N-[2-(bromomethyl)-2-ethylbutyl]-2-chlorobenzamide
CID 106254725
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
2-chloro-N-(2-hydroxy-2,3-dimethylpentyl)-3-methylbenzamide
CID 109399368
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-methylbenzamide
CID 103848640
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
2-chloro-N-(2-chloroprop-2-enyl)-3-methylbenzamide
CID 115766012
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-methoxybenzamide
CID 106255094
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
N-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluorobenzamide
CID 106255574

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide (CID 114164820) is N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide is CCC(CC)(CBr)CNC(=O)c1cccc(C)c1Cl.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide?
The InChIKey is MUSMEQGMPQSJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-4-15(5-2,9-16)10-18-14(19)12-8-6-7-11(3)13(12)17/h6-8H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide?
N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide has a molecular weight of 346.70 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-2-chloro-3-methylbenzamide is sourced from PubChem (CID 114164820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).