2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide

C14H19BrClNO — CID 107983971

IUPAC2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
SMILESCCC(CCCl)CNC(=O)c1cccc(C)c1Br
InChIInChI=1S/C14H19BrClNO/c1-3-11(7-8-16)9-17-14(18)12-6-4-5-10(2)13(12)15/h4-6,11H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyJVTCJFYZRDPMEP-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.14
Rot. Bonds6

About 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide

2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide (PubChem CID 107983971) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
PubChem CID107983971
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
SMILESCCC(CCCl)CNC(=O)c1cccc(C)c1Br
InChIInChI=1S/C14H19BrClNO/c1-3-11(7-8-16)9-17-14(18)12-6-4-5-10(2)13(12)15/h4-6,11H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyJVTCJFYZRDPMEP-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.14
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-(4-chloro-2-ethylbutyl)-2-methylbenzamide
CID 114306329
N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide
CID 114345290
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
N-(4-chloro-2-ethylbutyl)-2-ethoxybenzamide
CID 114306598
2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621
2-(3-bromophenyl)-N-(4-chloro-2-ethylbutyl)acetamide
CID 114306423
2-amino-N-(2-ethylhexyl)-3-methylbenzamide
CID 103604526
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
CID 107984077
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide (CID 107983971) is 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide is CCC(CCCl)CNC(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide?
The InChIKey is JVTCJFYZRDPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-3-11(7-8-16)9-17-14(18)12-6-4-5-10(2)13(12)15/h4-6,11H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide?
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide has a molecular weight of 332.67 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide is sourced from PubChem (CID 107983971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).