N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine

C17H20BrNO2 — CID 63063568

IUPACN-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H20BrNO2/c1-20-10-9-19-12-14-5-7-17(8-6-14)21-13-15-3-2-4-16(18)11-15/h2-8,11,19H,9-10,12-13H2,1H3
InChIKeyJLWXKYAONSTQMH-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.76
Rot. Bonds8

About N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine

N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 63063568) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID63063568
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H20BrNO2/c1-20-10-9-19-12-14-5-7-17(8-6-14)21-13-15-3-2-4-16(18)11-15/h2-8,11,19H,9-10,12-13H2,1H3
InChIKeyJLWXKYAONSTQMH-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63057256
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794
1-[4-[(3-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 60880082
1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
CID 60645272
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404821
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine (CID 63063568) is N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is JLWXKYAONSTQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-20-10-9-19-12-14-5-7-17(8-6-14)21-13-15-3-2-4-16(18)11-15/h2-8,11,19H,9-10,12-13H2,1H3.
What are the key properties of N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63063568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).