3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide

C12H15BrClNO — CID 104555602

IUPAC3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)CCl)cc1Br
InChIInChI=1S/C12H15BrClNO/c1-8-4-5-10(6-11(8)13)12(16)15(3)9(2)7-14/h4-6,9H,7H2,1-3H3
InChIKeySACBZXYVXZVJFQ-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.46
Rot. Bonds3

About 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide

3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide (PubChem CID 104555602) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
PubChem CID104555602
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)CCl)cc1Br
InChIInChI=1S/C12H15BrClNO/c1-8-4-5-10(6-11(8)13)12(16)15(3)9(2)7-14/h4-6,9H,7H2,1-3H3
InChIKeySACBZXYVXZVJFQ-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.46
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,4-dimethyl-N-pentan-3-ylbenzamide
CID 79466930
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665
3-bromo-N-ethyl-4-methyl-N-propan-2-ylbenzamide
CID 79466412
N-(1-chloropropan-2-yl)-4-hydroxy-N-methylbenzamide
CID 104555656
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
3-bromo-N,4-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 81472617
3-bromo-N-[1-(2-fluorophenyl)ethyl]-N,4-dimethylbenzamide
CID 81458555
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
N-(1-aminopropan-2-yl)-3-chloro-N,4-dimethylbenzamide
CID 119583428
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
N-(1-aminopropan-2-yl)-N,3,4-trimethylbenzamide;hydrochloride
CID 119584915

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide?
The IUPAC name of 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide (CID 104555602) is 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)C(C)CCl)cc1Br.
What is the InChIKey of 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide?
The InChIKey is SACBZXYVXZVJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-8-4-5-10(6-11(8)13)12(16)15(3)9(2)7-14/h4-6,9H,7H2,1-3H3.
What are the key properties of 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide?
3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide has a molecular weight of 304.62 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide is sourced from PubChem (CID 104555602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).