1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine

C15H22BrNO2 — CID 63052364

IUPAC1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-2-13(17)7-11-3-4-15(14(16)8-11)19-10-12-5-6-18-9-12/h3-4,8,12-13H,2,5-7,9-10,17H2,1H3
InChIKeyGXLCAJQWWXOUTA-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine

1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine (PubChem CID 63052364) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
PubChem CID63052364
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-2-13(17)7-11-3-4-15(14(16)8-11)19-10-12-5-6-18-9-12/h3-4,8,12-13H,2,5-7,9-10,17H2,1H3
InChIKeyGXLCAJQWWXOUTA-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine (CID 63052364) is 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCC2CCOC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine?
The InChIKey is GXLCAJQWWXOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-2-13(17)7-11-3-4-15(14(16)8-11)19-10-12-5-6-18-9-12/h3-4,8,12-13H,2,5-7,9-10,17H2,1H3.
What are the key properties of 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine?
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63052364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).