1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine

C15H24BrNO4 — CID 103523455

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
SMILESCCOC(OCC)C(NC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H24BrNO4/c1-6-20-15(21-7-2)13(17-3)10-8-9-11(18-4)12(16)14(10)19-5/h8-9,13,15,17H,6-7H2,1-5H3
InChIKeyKLHPHQJNDRATOQ-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.13
Rot. Bonds9

About 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine

1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine (PubChem CID 103523455) has the molecular formula C15H24BrNO4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
PubChem CID103523455
Molecular FormulaC15H24BrNO4
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
SMILESCCOC(OCC)C(NC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H24BrNO4/c1-6-20-15(21-7-2)13(17-3)10-8-9-11(18-4)12(16)14(10)19-5/h8-9,13,15,17H,6-7H2,1-5H3
InChIKeyKLHPHQJNDRATOQ-UHFFFAOYSA-N
XLogP3.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxy-1-(2-methoxyphenyl)-N-methylethanamine
CID 79496366
1-(2,6-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
CID 116810595
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 103523381
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-1-N,2-N,2-N,2-tetramethylpropane-1,2-diamine
CID 103523425
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 103524439
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876269

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine (CID 103523455) is 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine is CCOC(OCC)C(NC)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine?
The InChIKey is KLHPHQJNDRATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4/c1-6-20-15(21-7-2)13(17-3)10-8-9-11(18-4)12(16)14(10)19-5/h8-9,13,15,17H,6-7H2,1-5H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine?
1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine has a molecular weight of 362.26 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine is sourced from PubChem (CID 103523455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).