N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine

C16H24BrNO3 — CID 62213531

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)c(OC)cc1Br)C1CCCCO1
InChIInChI=1S/C16H24BrNO3/c1-4-18-16(13-7-5-6-8-21-13)11-9-14(19-2)15(20-3)10-12(11)17/h9-10,13,16,18H,4-8H2,1-3H3
InChIKeyWQPYBQGHIYOHTQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.69
Rot. Bonds6

About N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine

N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine (PubChem CID 62213531) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
PubChem CID62213531
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)c(OC)cc1Br)C1CCCCO1
InChIInChI=1S/C16H24BrNO3/c1-4-18-16(13-7-5-6-8-21-13)11-9-14(19-2)15(20-3)10-12(11)17/h9-10,13,16,18H,4-8H2,1-3H3
InChIKeyWQPYBQGHIYOHTQ-UHFFFAOYSA-N
XLogP3.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxy-4,6-dimethylphenyl)-(oxan-2-yl)methyl]ethanamine
CID 106682226
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
N-[(2-fluoro-4,5-dimethoxyphenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 62867456
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutyl-N-ethylethanamine
CID 103162910
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
N-[(2-methoxy-3,4-dimethylphenyl)-(oxolan-2-yl)methyl]ethanamine
CID 103433591
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
CID 106944673
1-(2-bromo-4,5-dimethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 63509267
N-[(3-bromo-5-methylthiophen-2-yl)-(oxolan-2-yl)methyl]ethanamine
CID 65279468
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine
CID 104541878

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine (CID 62213531) is N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine is CCNC(c1cc(OC)c(OC)cc1Br)C1CCCCO1.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The InChIKey is WQPYBQGHIYOHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-4-18-16(13-7-5-6-8-21-13)11-9-14(19-2)15(20-3)10-12(11)17/h9-10,13,16,18H,4-8H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine has a molecular weight of 358.28 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 62213531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).