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

C14H18BrNO2 — CID 63059055

IUPACN-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
SMILESCC#CCOc1c(Br)cccc1CNCCOC
InChIInChI=1S/C14H18BrNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3
InChIKeyLRMMFAOZQQLYFX-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.59
Rot. Bonds7

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

N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine (PubChem CID 63059055) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
PubChem CID63059055
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
SMILESCC#CCOc1c(Br)cccc1CNCCOC
InChIInChI=1S/C14H18BrNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3
InChIKeyLRMMFAOZQQLYFX-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.59
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-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
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-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine (CID 63059055) is N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine is CC#CCOc1c(Br)cccc1CNCCOC.
What is the InChIKey of N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine?
The InChIKey is LRMMFAOZQQLYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-4-9-18-14-12(6-5-7-13(14)15)11-16-8-10-17-2/h5-7,16H,8-11H2,1-2H3.
What are the key properties of N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine?
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine has a molecular weight of 312.21 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63059055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).