2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide

C15H20BrNO3 — CID 114949584

IUPAC2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C15H20BrNO3/c1-11-3-4-13(16)12(9-11)14(18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyKZPZKKIJJMKBFL-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.37
Rot. Bonds3

About 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide

2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide (PubChem CID 114949584) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
PubChem CID114949584
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C15H20BrNO3/c1-11-3-4-13(16)12(9-11)14(18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyKZPZKKIJJMKBFL-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 114949579
2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 115759983
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 107186071
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 115760603
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide?
The IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide (CID 114949584) is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide is Cc1ccc(Br)c(C(=O)N(C)CC2(O)CCOCC2)c1.
What is the InChIKey of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide?
The InChIKey is KZPZKKIJJMKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-3-4-13(16)12(9-11)14(18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide?
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide has a molecular weight of 342.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide is sourced from PubChem (CID 114949584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).