N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine

C13H18BrNO — CID 79368720

IUPACN-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1CCOC1c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO/c1-2-15-9-11-6-7-16-13(11)10-4-3-5-12(14)8-10/h3-5,8,11,13,15H,2,6-7,9H2,1H3
InChIKeyYWOFSTXEZYRAKO-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.14
Rot. Bonds4

About N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine

N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine (PubChem CID 79368720) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
PubChem CID79368720
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1CCOC1c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO/c1-2-15-9-11-6-7-16-13(11)10-4-3-5-12(14)8-10/h3-5,8,11,13,15H,2,6-7,9H2,1H3
InChIKeyYWOFSTXEZYRAKO-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine (CID 79368720) is N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine is CCNCC1CCOC1c1cccc(Br)c1.
What is the InChIKey of N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine?
The InChIKey is YWOFSTXEZYRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-2-15-9-11-6-7-16-13(11)10-4-3-5-12(14)8-10/h3-5,8,11,13,15H,2,6-7,9H2,1H3.
What are the key properties of N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine?
N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine has a molecular weight of 284.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 79368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).