4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid

C15H20BrNO3 — CID 62391190

IUPAC4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1ccccc1Br)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20BrNO3/c1-17(10-12-4-2-3-5-13(12)16)11-15(14(18)19)6-8-20-9-7-15/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeySBGLEKBGZVKPKE-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.76
Rot. Bonds5

About 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid

4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid (PubChem CID 62391190) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
PubChem CID62391190
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1ccccc1Br)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20BrNO3/c1-17(10-12-4-2-3-5-13(12)16)11-15(14(18)19)6-8-20-9-7-15/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeySBGLEKBGZVKPKE-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 62270513
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
1-[[(2-fluorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62270870
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
CID 62392576
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzamide
CID 114952943
N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine
CID 65010325
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
4-[[cyclopropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62390479
4-[[2-methoxyethyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62392063

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid (CID 62391190) is 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid is CN(Cc1ccccc1Br)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is SBGLEKBGZVKPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-17(10-12-4-2-3-5-13(12)16)11-15(14(18)19)6-8-20-9-7-15/h2-5H,6-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62391190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).