4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol

C14H20BrNO2 — CID 79140113

IUPAC4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-11(12-3-2-4-13(15)9-12)16-10-14(17)5-7-18-8-6-14/h2-4,9,11,16-17H,5-8,10H2,1H3
InChIKeyYKQKMVUDIMNKER-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.64
Rot. Bonds4

About 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol

4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol (PubChem CID 79140113) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
PubChem CID79140113
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-11(12-3-2-4-13(15)9-12)16-10-14(17)5-7-18-8-6-14/h2-4,9,11,16-17H,5-8,10H2,1H3
InChIKeyYKQKMVUDIMNKER-UHFFFAOYSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581
3-[[1-(3-methylphenyl)ethylamino]methyl]oxolan-3-ol
CID 103904871
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 100679283
(3S)-3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]oxolan-3-ol
CID 97108282
(1R)-1-(3-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 81382574
4-[[1-(4-ethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81130776
4-[(1-thiophen-3-ylethylamino)methyl]oxan-4-ol
CID 81130842
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
CID 81131112
4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol
CID 81130592
1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115199
4-[[[2-amino-1-(3-bromophenyl)ethyl]-methylamino]methyl]oxan-4-ol
CID 114948515
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol (CID 79140113) is 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol is CC(NCC1(O)CCOCC1)c1cccc(Br)c1.
What is the InChIKey of 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol?
The InChIKey is YKQKMVUDIMNKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11(12-3-2-4-13(15)9-12)16-10-14(17)5-7-18-8-6-14/h2-4,9,11,16-17H,5-8,10H2,1H3.
What are the key properties of 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol?
4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol has a molecular weight of 314.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol is sourced from PubChem (CID 79140113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).