1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine

C16H24BrNO2 — CID 115817102

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
SMILESCOc1ccc(Br)cc1CC(N)CCC1CCCCO1
InChIInChI=1S/C16H24BrNO2/c1-19-16-8-5-13(17)10-12(16)11-14(18)6-7-15-4-2-3-9-20-15/h5,8,10,14-15H,2-4,6-7,9,11,18H2,1H3
InChIKeyPLIYILVRMNLROJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.68
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine

1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine (PubChem CID 115817102) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
PubChem CID115817102
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
SMILESCOc1ccc(Br)cc1CC(N)CCC1CCCCO1
InChIInChI=1S/C16H24BrNO2/c1-19-16-8-5-13(17)10-12(16)11-14(18)6-7-15-4-2-3-9-20-15/h5,8,10,14-15H,2-4,6-7,9,11,18H2,1H3
InChIKeyPLIYILVRMNLROJ-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 115779296
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(2-fluoro-3-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105035512
1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951754
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
1-(5-bromo-2-methoxyphenyl)-4-cyclopentylbutan-2-ol
CID 115779341
1-(2-methoxy-5-methylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63950936
1-(5-bromo-2-methoxyphenyl)-2-(oxolan-2-yl)ethanamine
CID 65154803
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
1-(4-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951755
1-(5-bromo-2-methoxyphenyl)-3-(1-methoxycyclobutyl)propan-2-amine
CID 103559107

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine (CID 115817102) is 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine is COc1ccc(Br)cc1CC(N)CCC1CCCCO1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine?
The InChIKey is PLIYILVRMNLROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-19-16-8-5-13(17)10-12(16)11-14(18)6-7-15-4-2-3-9-20-15/h5,8,10,14-15H,2-4,6-7,9,11,18H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine?
1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine has a molecular weight of 342.28 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 115817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).