[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine

C14H20BrNO2 — CID 65326731

IUPAC[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
SMILESCOc1ccc(Br)c(CC2(CN)CCOCC2)c1
InChIInChI=1S/C14H20BrNO2/c1-17-12-2-3-13(15)11(8-12)9-14(10-16)4-6-18-7-5-14/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyHRKAVXWGVNEZNL-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.76
Rot. Bonds4

About [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine

[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine (PubChem CID 65326731) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
PubChem CID65326731
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
SMILESCOc1ccc(Br)c(CC2(CN)CCOCC2)c1
InChIInChI=1S/C14H20BrNO2/c1-17-12-2-3-13(15)11(8-12)9-14(10-16)4-6-18-7-5-14/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyHRKAVXWGVNEZNL-UHFFFAOYSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine with MolForge

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65389985
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 65326633
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 65326682
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 66060298
[3-[(2,4-dimethoxyphenyl)methyl]oxetan-3-yl]methanamine
CID 116930487
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534710
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine (CID 65326731) is [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine is COc1ccc(Br)c(CC2(CN)CCOCC2)c1.
What is the InChIKey of [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine?
The InChIKey is HRKAVXWGVNEZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-12-2-3-13(15)11(8-12)9-14(10-16)4-6-18-7-5-14/h2-3,8H,4-7,9-10,16H2,1H3.
What are the key properties of [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine?
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine has a molecular weight of 314.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine is sourced from PubChem (CID 65326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).