3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

C14H17BrClNO3 — CID 105336754

IUPAC3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-17(9-14(19)2-4-20-5-3-14)13(18)10-6-11(15)8-12(16)7-10/h6-8,19H,2-5,9H2,1H3
InChIKeyAMFFVFIEWOUNHG-UHFFFAOYSA-N
MW362.65 g/mol
LogP2.72
Rot. Bonds3

About 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (PubChem CID 105336754) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
PubChem CID105336754
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-17(9-14(19)2-4-20-5-3-14)13(18)10-6-11(15)8-12(16)7-10/h6-8,19H,2-5,9H2,1H3
InChIKeyAMFFVFIEWOUNHG-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
CID 105341207
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-6-(methylamino)pyridine-4-carboxamide
CID 114953146
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
3-bromo-5-chloro-N-methyl-N-prop-2-enylbenzamide
CID 104952959
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
CID 103826873
3-bromo-5-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 103826926

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (CID 105336754) is 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide is CN(CC1(O)CCOCC1)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The InChIKey is AMFFVFIEWOUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-17(9-14(19)2-4-20-5-3-14)13(18)10-6-11(15)8-12(16)7-10/h6-8,19H,2-5,9H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide has a molecular weight of 362.65 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 105336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).