1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine

C16H24BrNO3 — CID 63953532

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
SMILESCOc1cc(Br)c(C(N)CCC2CCCCO2)cc1OC
InChIInChI=1S/C16H24BrNO3/c1-19-15-9-12(13(17)10-16(15)20-2)14(18)7-6-11-5-3-4-8-21-11/h9-11,14H,3-8,18H2,1-2H3
InChIKeySVQLSGDKNBYJBU-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.82
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine

1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine (PubChem CID 63953532) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
PubChem CID63953532
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
SMILESCOc1cc(Br)c(C(N)CCC2CCCCO2)cc1OC
InChIInChI=1S/C16H24BrNO3/c1-19-15-9-12(13(17)10-16(15)20-2)14(18)7-6-11-5-3-4-8-21-11/h9-11,14H,3-8,18H2,1-2H3
InChIKeySVQLSGDKNBYJBU-UHFFFAOYSA-N
XLogP3.82
TPSA53.71 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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 103394442
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
1-(2-bromo-4,5-dimethoxyphenyl)-3-cyclohexylpropan-1-amine
CID 43118223
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-(2-methoxy-5-methylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63950936
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 105056695
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
1-(2,5-dibromothiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951729
1-(4-methoxy-3,5-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 83056985
1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115817102

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine (CID 63953532) is 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine is COc1cc(Br)c(C(N)CCC2CCCCO2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The InChIKey is SVQLSGDKNBYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-19-15-9-12(13(17)10-16(15)20-2)14(18)7-6-11-5-3-4-8-21-11/h9-11,14H,3-8,18H2,1-2H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine is sourced from PubChem (CID 63953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).