N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine

C15H22BrNO3 — CID 43622329

IUPACN-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCC2CCCO2)c(OC)c1
InChIInChI=1S/C15H22BrNO3/c1-3-17-9-11-7-13(16)15(14(8-11)18-2)20-10-12-5-4-6-19-12/h7-8,12,17H,3-6,9-10H2,1-2H3
InChIKeyKLQDDNOQDBONMC-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.12
Rot. Bonds7

About N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine

N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 43622329) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID43622329
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCC2CCCO2)c(OC)c1
InChIInChI=1S/C15H22BrNO3/c1-3-17-9-11-7-13(16)15(14(8-11)18-2)20-10-12-5-4-6-19-12/h7-8,12,17H,3-6,9-10H2,1-2H3
InChIKeyKLQDDNOQDBONMC-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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Related Compounds

N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 55147134
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004214
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
2-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60904754
2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide
CID 653263

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine (CID 43622329) is N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCC2CCCO2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is KLQDDNOQDBONMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-17-9-11-7-13(16)15(14(8-11)18-2)20-10-12-5-4-6-19-12/h7-8,12,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine 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-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 43622329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).