1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine

C16H26BrNO3 — CID 103181894

IUPAC1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCCOCCCOC)ccc1Br
InChIInChI=1S/C16H26BrNO3/c1-3-14(18)11-13-12-15(5-6-16(13)17)21-10-9-20-8-4-7-19-2/h5-6,12,14H,3-4,7-11,18H2,1-2H3
InChIKeyTUSGBUXUYJFBNA-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.16
Rot. Bonds11

About 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine

1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine (PubChem CID 103181894) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
PubChem CID103181894
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCCOCCCOC)ccc1Br
InChIInChI=1S/C16H26BrNO3/c1-3-14(18)11-13-12-15(5-6-16(13)17)21-10-9-20-8-4-7-19-2/h5-6,12,14H,3-4,7-11,18H2,1-2H3
InChIKeyTUSGBUXUYJFBNA-UHFFFAOYSA-N
XLogP3.16
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine 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

1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180775
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476337
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
(1S)-1-[4-[2-(3-methoxypropoxy)ethoxy]phenyl]propan-1-amine
CID 103177829
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene
CID 58083361
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132
1-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
CID 107701721
1-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
CID 103411518
1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
CID 103013194
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
(1R)-1-[2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 107718203
1-(2-bromo-5-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928014

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine (CID 103181894) is 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(OCCOCCCOC)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine?
The InChIKey is TUSGBUXUYJFBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-3-14(18)11-13-12-15(5-6-16(13)17)21-10-9-20-8-4-7-19-2/h5-6,12,14H,3-4,7-11,18H2,1-2H3.
What are the key properties of 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine?
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 103181894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).