3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid

C14H18BrNO3 — CID 62270513

IUPAC3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
SMILESCN(Cc1ccccc1Br)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H18BrNO3/c1-16(8-11-4-2-3-5-12(11)15)9-14(13(17)18)6-7-19-10-14/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyPWNNHXKJRSOQQK-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.37
Rot. Bonds5

About 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid

3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid (PubChem CID 62270513) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
PubChem CID62270513
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
SMILESCN(Cc1ccccc1Br)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H18BrNO3/c1-16(8-11-4-2-3-5-12(11)15)9-14(13(17)18)6-7-19-10-14/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyPWNNHXKJRSOQQK-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62391190
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
3-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 105417376
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 62271963
3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540
1-[[(2-fluorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62270870
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
3-[(N,3,5-trimethylanilino)methyl]oxolane-3-carboxylic acid
CID 62270868
N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine
CID 65010325

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid (CID 62270513) is 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid is CN(Cc1ccccc1Br)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid?
The InChIKey is PWNNHXKJRSOQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(8-11-4-2-3-5-12(11)15)9-14(13(17)18)6-7-19-10-14/h2-5H,6-10H2,1H3,(H,17,18).
What are the key properties of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid?
3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62270513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).