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

C14H20BrNO2 — CID 54977250

IUPAC1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCC1CCOC1
InChIInChI=1S/C14H20BrNO2/c1-10(16)7-12-3-2-4-13(15)14(12)18-9-11-5-6-17-8-11/h2-4,10-11H,5-9,16H2,1H3
InChIKeyXCMZRABWKAPBSO-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.75
Rot. Bonds5

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

1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine (PubChem CID 54977250) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine
PubChem CID54977250
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCC1CCOC1
InChIInChI=1S/C14H20BrNO2/c1-10(16)7-12-3-2-4-13(15)14(12)18-9-11-5-6-17-8-11/h2-4,10-11H,5-9,16H2,1H3
InChIKeyXCMZRABWKAPBSO-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 61390366
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 61392575
1-[3-ethoxy-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 62385729
1-(3-bromo-2-cyclopentyloxyphenyl)propan-2-amine
CID 61391929
1-[3-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]propan-2-amine
CID 61392036
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62385283
2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513
N-[[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610674
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
2-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 112615119
1-[3-bromo-2-(2-butoxyethoxy)phenyl]propan-2-amine
CID 61483612

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine (CID 54977250) is 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine is CC(N)Cc1cccc(Br)c1OCC1CCOC1.
What is the InChIKey of 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is XCMZRABWKAPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(16)7-12-3-2-4-13(15)14(12)18-9-11-5-6-17-8-11/h2-4,10-11H,5-9,16H2,1H3.
What are the key properties of 1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine?
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 2.75, 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-(oxolan-3-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 54977250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).