2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

C14H18BrNO3 — CID 114949568

IUPAC2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-16(10-14(18)6-8-19-9-7-14)13(17)11-4-2-3-5-12(11)15/h2-5,18H,6-10H2,1H3
InChIKeyPBSXKFPISUVIFH-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.06
Rot. Bonds3

About 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (PubChem CID 114949568) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
PubChem CID114949568
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-16(10-14(18)6-8-19-9-7-14)13(17)11-4-2-3-5-12(11)15/h2-5,18H,6-10H2,1H3
InChIKeyPBSXKFPISUVIFH-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 114949579
3-bromo-N-[(1-hydroxycyclopentyl)methyl]-N,2-dimethylbenzamide
CID 115759781
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-1H-indole-4-carboxamide
CID 114951440
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-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 107186071
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 114951367
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (CID 114949568) is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide is CN(CC1(O)CCOCC1)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The InChIKey is PBSXKFPISUVIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(10-14(18)6-8-19-9-7-14)13(17)11-4-2-3-5-12(11)15/h2-5,18H,6-10H2,1H3.
What are the key properties of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.06, 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-methylbenzamide is sourced from PubChem (CID 114949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).