N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine

C16H22BrNO2 — CID 104805545

IUPACN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
SMILESCC#CCCOc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C16H22BrNO2/c1-4-5-6-8-20-16-13(2)10-15(17)11-14(16)12-18-7-9-19-3/h10-11,18H,6-9,12H2,1-3H3
InChIKeyPKSGQQJDBQJXFT-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.29
Rot. Bonds8

About N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine

N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine (PubChem CID 104805545) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
PubChem CID104805545
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
SMILESCC#CCCOc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C16H22BrNO2/c1-4-5-6-8-20-16-13(2)10-15(17)11-14(16)12-18-7-9-19-3/h10-11,18H,6-9,12H2,1-3H3
InChIKeyPKSGQQJDBQJXFT-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine (CID 104805545) is N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine is CC#CCCOc1c(C)cc(Br)cc1CNCCOC.
What is the InChIKey of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine?
The InChIKey is PKSGQQJDBQJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-4-5-6-8-20-16-13(2)10-15(17)11-14(16)12-18-7-9-19-3/h10-11,18H,6-9,12H2,1-3H3.
What are the key properties of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine?
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine has a molecular weight of 340.26 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 104805545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).