N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

C15H22BrNO3 — CID 66537422

IUPACN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1c(OC)ccc(Br)c1CNCC1CCCO1
InChIInChI=1S/C15H22BrNO3/c1-3-19-15-12(13(16)6-7-14(15)18-2)10-17-9-11-5-4-8-20-11/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyJQIBXDKZBPIVLG-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.12
Rot. Bonds7

About N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 66537422) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID66537422
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1c(OC)ccc(Br)c1CNCC1CCCO1
InChIInChI=1S/C15H22BrNO3/c1-3-19-15-12(13(16)6-7-14(15)18-2)10-17-9-11-5-4-8-20-11/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyJQIBXDKZBPIVLG-UHFFFAOYSA-N
XLogP3.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 66537422) is N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is CCOc1c(OC)ccc(Br)c1CNCC1CCCO1.
What is the InChIKey of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is JQIBXDKZBPIVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-19-15-12(13(16)6-7-14(15)18-2)10-17-9-11-5-4-8-20-11/h6-7,11,17H,3-5,8-10H2,1-2H3.
What are the key properties of N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 344.25 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 66537422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).