[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol

C13H18BrNO3 — CID 115248882

IUPAC[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
SMILESCOc1ccc(N(C)CC2(CO)COC2)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-15(6-13(7-16)8-18-9-13)10-3-4-12(17-2)11(14)5-10/h3-5,16H,6-9H2,1-2H3
InChIKeyKAZYCVLOQJRCDU-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.90
Rot. Bonds5

About [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol

[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol (PubChem CID 115248882) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
PubChem CID115248882
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
SMILESCOc1ccc(N(C)CC2(CO)COC2)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-15(6-13(7-16)8-18-9-13)10-3-4-12(17-2)11(14)5-10/h3-5,16H,6-9H2,1-2H3
InChIKeyKAZYCVLOQJRCDU-UHFFFAOYSA-N
XLogP1.90
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
[3-[(2-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248930
[3-[[N-methyl-4-(2-methylpropyl)anilino]methyl]oxetan-3-yl]methanol
CID 115248876
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide
CID 110018824
[1-[[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]methyl]cyclopropyl]methanol
CID 115243735
3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133943
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
[3-[(2-methoxy-N,3,5-trimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248903
[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol (CID 115248882) is [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol is COc1ccc(N(C)CC2(CO)COC2)cc1Br.
What is the InChIKey of [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol?
The InChIKey is KAZYCVLOQJRCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(6-13(7-16)8-18-9-13)10-3-4-12(17-2)11(14)5-10/h3-5,16H,6-9H2,1-2H3.
What are the key properties of [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol?
[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol has a molecular weight of 316.19 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 115248882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).