[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine

C14H20BrNO3 — CID 107134317

IUPAC[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OC1CCCOC1
InChIInChI=1S/C14H20BrNO3/c1-2-18-13-7-10(8-16)6-12(15)14(13)19-11-4-3-5-17-9-11/h6-7,11H,2-5,8-9,16H2,1H3
InChIKeyVLHGIQGRPPRQHT-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.86
Rot. Bonds5

About [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine

[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine (PubChem CID 107134317) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
PubChem CID107134317
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OC1CCCOC1
InChIInChI=1S/C14H20BrNO3/c1-2-18-13-7-10(8-16)6-12(15)14(13)19-11-4-3-5-17-9-11/h6-7,11H,2-5,8-9,16H2,1H3
InChIKeyVLHGIQGRPPRQHT-UHFFFAOYSA-N
XLogP2.86
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61312054
[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]cyclopentan-1-ol
CID 60887933
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
CID 107134325
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
CID 63557577
[3-bromo-4-(oxan-3-yloxy)phenyl]methanol
CID 107135061
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine (CID 107134317) is [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine is CCOc1cc(CN)cc(Br)c1OC1CCCOC1.
What is the InChIKey of [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The InChIKey is VLHGIQGRPPRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-18-13-7-10(8-16)6-12(15)14(13)19-11-4-3-5-17-9-11/h6-7,11H,2-5,8-9,16H2,1H3.
What are the key properties of [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine?
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine has a molecular weight of 330.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine is sourced from PubChem (CID 107134317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).