1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine

C15H22BrNO2 — CID 61392575

IUPAC1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCC1CCCCO1
InChIInChI=1S/C15H22BrNO2/c1-11(17)9-12-5-4-7-14(16)15(12)19-10-13-6-2-3-8-18-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3
InChIKeyPITRHVPFCYZYQL-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.29
Rot. Bonds5

About 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine

1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine (PubChem CID 61392575) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
PubChem CID61392575
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCC1CCCCO1
InChIInChI=1S/C15H22BrNO2/c1-11(17)9-12-5-4-7-14(16)15(12)19-10-13-6-2-3-8-18-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3
InChIKeyPITRHVPFCYZYQL-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 107739802
1-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907628
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine
CID 54977250
N-[[3-bromo-2-(oxan-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058877
1-[3-fluoro-2-(oxan-2-ylmethoxy)phenyl]butan-2-amine
CID 115958795
1-(3-bromo-2-cyclopentyloxyphenyl)propan-2-amine
CID 61391929
1-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60906720
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015
1-[3-ethoxy-2-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60907517
1-[3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]butan-2-amine
CID 79171162
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
(1R)-1-[1-(oxan-2-ylmethoxy)naphthalen-2-yl]ethanamine
CID 63368500

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine (CID 61392575) is 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine is CC(N)Cc1cccc(Br)c1OCC1CCCCO1.
What is the InChIKey of 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is PITRHVPFCYZYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(17)9-12-5-4-7-14(16)15(12)19-10-13-6-2-3-8-18-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3.
What are the key properties of 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine?
1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 61392575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).