3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide

C12H15BrClNO2 — CID 103827200

IUPAC3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
SMILESCC(O)CCN(C)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-8(16)3-4-15(2)12(17)9-5-10(13)7-11(14)6-9/h5-8,16H,3-4H2,1-2H3
InChIKeyXAYPSHCRIXRTEU-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.95
Rot. Bonds4

About 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide

3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide (PubChem CID 103827200) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
PubChem CID103827200
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
SMILESCC(O)CCN(C)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H15BrClNO2/c1-8(16)3-4-15(2)12(17)9-5-10(13)7-11(14)6-9/h5-8,16H,3-4H2,1-2H3
InChIKeyXAYPSHCRIXRTEU-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
3-bromo-5-chloro-N-methyl-N-(2-phenylethyl)benzamide
CID 103826656
3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
CID 114242851
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
CID 103826873
3-bromo-5-chloro-N-methyl-N-prop-2-enylbenzamide
CID 104952959
3-bromo-5-chloro-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 103826716
3-bromo-5-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103827012
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-chloro-N-methylbenzamide
CID 107940523
3-bromo-5-chloro-N-[(2S)-2-hydroxypropyl]benzamide
CID 103884654
3-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 107952071
3-bromo-5-chloro-N-pentyl-N-propan-2-ylbenzamide
CID 114019948

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide?
The IUPAC name of 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide (CID 103827200) is 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide is CC(O)CCN(C)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide?
The InChIKey is XAYPSHCRIXRTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-8(16)3-4-15(2)12(17)9-5-10(13)7-11(14)6-9/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide?
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide has a molecular weight of 320.61 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide is sourced from PubChem (CID 103827200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).