3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide

C14H17BrClNO — CID 102872550

IUPAC3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br
InChIInChI=1S/C14H17BrClNO/c1-10-5-6-11(9-13(10)15)14(18)17(8-7-16)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeyQYNVPPQJFVUOSN-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.99
Rot. Bonds4

About 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide

3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide (PubChem CID 102872550) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
PubChem CID102872550
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br
InChIInChI=1S/C14H17BrClNO/c1-10-5-6-11(9-13(10)15)14(18)17(8-7-16)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeyQYNVPPQJFVUOSN-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
CID 102872904
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
3-bromo-N-(3-chloropropyl)-N-cyclobutyl-4-fluorobenzamide
CID 107956894
N-(2-chloroethyl)-N-cyclobutyl-3,5-dimethylbenzamide
CID 102872881
3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422
N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107728944
N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide
CID 107728945
3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394655
3-bromo-N-(2-bromoethyl)-4-chloro-N-cyclopentylbenzamide
CID 107993678
3-bromo-N-(3-bromopropyl)-4-chloro-N-cyclobutylbenzamide
CID 107994367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide (CID 102872550) is 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide is Cc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide?
The InChIKey is QYNVPPQJFVUOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-5-6-11(9-13(10)15)14(18)17(8-7-16)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide?
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide has a molecular weight of 330.65 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide is sourced from PubChem (CID 102872550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).