methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate

C14H18BrNO3 — CID 115248734

IUPACmethyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNCCc2cccc(Br)c2)COC1
InChIInChI=1S/C14H18BrNO3/c1-18-13(17)14(9-19-10-14)8-16-6-5-11-3-2-4-12(15)7-11/h2-4,7,16H,5-6,8-10H2,1H3
InChIKeyDBXRIKPPMUOQFI-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate

methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate (PubChem CID 115248734) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
PubChem CID115248734
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNCCc2cccc(Br)c2)COC1
InChIInChI=1S/C14H18BrNO3/c1-18-13(17)14(9-19-10-14)8-16-6-5-11-3-2-4-12(15)7-11/h2-4,7,16H,5-6,8-10H2,1H3
InChIKeyDBXRIKPPMUOQFI-UHFFFAOYSA-N
XLogP1.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
CID 115247650
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
[3-[[2-(3-methoxyphenyl)ethylamino]methyl]oxetan-3-yl]methanol
CID 115249101
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
N-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
CID 115220088
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate (CID 115248734) is methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate is COC(=O)C1(CNCCc2cccc(Br)c2)COC1.
What is the InChIKey of methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate?
The InChIKey is DBXRIKPPMUOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-13(17)14(9-19-10-14)8-16-6-5-11-3-2-4-12(15)7-11/h2-4,7,16H,5-6,8-10H2,1H3.
What are the key properties of methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate?
methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate is sourced from PubChem (CID 115248734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).