N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine

C19H24BrNO3 — CID 112752183

IUPACN-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(OCCOCc2ccccc2)ccc1Br
InChIInChI=1S/C19H24BrNO3/c1-22-10-9-21-14-17-13-18(7-8-19(17)20)24-12-11-23-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14-15H2,1H3
InChIKeyJHXOZFWILVQWOX-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.78
Rot. Bonds11

About N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 112752183) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID112752183
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC NameN-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(OCCOCc2ccccc2)ccc1Br
InChIInChI=1S/C19H24BrNO3/c1-22-10-9-21-14-17-13-18(7-8-19(17)20)24-12-11-23-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14-15H2,1H3
InChIKeyJHXOZFWILVQWOX-UHFFFAOYSA-N
XLogP3.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]-2-methoxyethanamine
CID 82926404
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180775
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
2-methoxy-N-[(3-methyl-2-phenylmethoxyphenyl)methyl]ethanamine
CID 112610278
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
1-bromo-4-phenylmethoxy-2-propylbenzene
CID 58754092
N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062517
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 112610838

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine (CID 112752183) is N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(OCCOCc2ccccc2)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is JHXOZFWILVQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-22-10-9-21-14-17-13-18(7-8-19(17)20)24-12-11-23-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14-15H2,1H3.
What are the key properties of N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 394.31 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 112752183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).