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

C17H20BrNO2 — CID 63057256

IUPACN-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-20-9-8-19-12-14-4-3-7-17(11-14)21-13-15-5-2-6-16(18)10-15/h2-7,10-11,19H,8-9,12-13H2,1H3
InChIKeyLIIFLNVGOZMBFB-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.76
Rot. Bonds8

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

N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 63057256) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID63057256
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-20-9-8-19-12-14-4-3-7-17(11-14)21-13-15-5-2-6-16(18)10-15/h2-7,10-11,19H,8-9,12-13H2,1H3
InChIKeyLIIFLNVGOZMBFB-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-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63063568
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
2-methoxy-N-[[3-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 63056746
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63055892
2-methoxy-N-[[3-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63057932
2-methoxy-N-[[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 63057591
1-bromo-3-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
CID 63987057
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine (CID 63057256) is N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(OCc2cccc(Br)c2)c1.
What is the InChIKey of N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is LIIFLNVGOZMBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-20-9-8-19-12-14-4-3-7-17(11-14)21-13-15-5-2-6-16(18)10-15/h2-7,10-11,19H,8-9,12-13H2,1H3.
What are the key properties of N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[3-[(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-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).