3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid

C12H14BrNO3 — CID 115248411

IUPAC3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc(Br)cc2)COC1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)5-14-6-12(11(15)16)7-17-8-12/h1-4,14H,5-8H2,(H,15,16)
InChIKeyNNFSGVYMPQUHSG-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.64
Rot. Bonds5

About 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid

3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248411) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
PubChem CID115248411
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc(Br)cc2)COC1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)5-14-6-12(11(15)16)7-17-8-12/h1-4,14H,5-8H2,(H,15,16)
InChIKeyNNFSGVYMPQUHSG-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
CID 115248512
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248431
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
[1-[[(4-bromophenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246905
3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248430
3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248278
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
3-(pyridin-4-ylmethyl)oxetane-3-carboxylic acid
CID 116930166
2-(4-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78956667
1-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246507

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid (CID 115248411) is 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNCc2ccc(Br)cc2)COC1.
What is the InChIKey of 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid?
The InChIKey is NNFSGVYMPQUHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)5-14-6-12(11(15)16)7-17-8-12/h1-4,14H,5-8H2,(H,15,16).
What are the key properties of 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid?
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid has a molecular weight of 300.15 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).