2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane

C16H26BrNO4 — CID 88595596

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane
SMILESCCOC(C)OCC.COc1ccc(CNCC=O)cc1Br
InChIInChI=1S/C10H12BrNO2.C6H14O2/c1-14-10-3-2-8(6-9(10)11)7-12-4-5-13;1-4-7-6(3)8-5-2/h2-3,5-6,12H,4,7H2,1H3;6H,4-5H2,1-3H3
InChIKeyVYTLOMXTCSNJPZ-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.15
Rot. Bonds9

About 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane

2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane (PubChem CID 88595596) has the molecular formula C16H26BrNO4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane
PubChem CID88595596
Molecular FormulaC16H26BrNO4
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane
SMILESCCOC(C)OCC.COc1ccc(CNCC=O)cc1Br
InChIInChI=1S/C10H12BrNO2.C6H14O2/c1-14-10-3-2-8(6-9(10)11)7-12-4-5-13;1-4-7-6(3)8-5-2/h2-3,5-6,12H,4,7H2,1H3;6H,4-5H2,1-3H3
InChIKeyVYTLOMXTCSNJPZ-UHFFFAOYSA-N
XLogP3.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 781010
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 107859064

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane (CID 88595596) is 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane is CCOC(C)OCC.COc1ccc(CNCC=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane?
The InChIKey is VYTLOMXTCSNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.C6H14O2/c1-14-10-3-2-8(6-9(10)11)7-12-4-5-13;1-4-7-6(3)8-5-2/h2-3,5-6,12H,4,7H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane?
2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane has a molecular weight of 376.29 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]acetaldehyde;1,1-diethoxyethane is sourced from PubChem (CID 88595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).