N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine

C15H24BrNO3 — CID 63060490

IUPACN-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCCOC(C)C
InChIInChI=1S/C15H24BrNO3/c1-12(2)19-9-10-20-15-13(5-4-6-14(15)16)11-17-7-8-18-3/h4-6,12,17H,7-11H2,1-3H3
InChIKeyYGQONCZUULOTCY-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.99
Rot. Bonds10

About N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63060490) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63060490
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC NameN-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCCOC(C)C
InChIInChI=1S/C15H24BrNO3/c1-12(2)19-9-10-20-15-13(5-4-6-14(15)16)11-17-7-8-18-3/h4-6,12,17H,7-11H2,1-3H3
InChIKeyYGQONCZUULOTCY-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.99
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-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 61484994
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058523
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
CID 83034882
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63060490) is N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCCOC(C)C.
What is the InChIKey of N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is YGQONCZUULOTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-12(2)19-9-10-20-15-13(5-4-6-14(15)16)11-17-7-8-18-3/h4-6,12,17H,7-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 346.27 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).