N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine

C15H24BrNO2 — CID 106450099

IUPACN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCCC)c(Br)c1
InChIInChI=1S/C15H24BrNO2/c1-3-7-17-12-13-5-6-15(14(16)11-13)19-10-9-18-8-4-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3
InChIKeyPDXLPJAASHIBGQ-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.75
Rot. Bonds10

About N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine (PubChem CID 106450099) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
PubChem CID106450099
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC NameN-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCCC)c(Br)c1
InChIInChI=1S/C15H24BrNO2/c1-3-7-17-12-13-5-6-15(14(16)11-13)19-10-9-18-8-4-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3
InChIKeyPDXLPJAASHIBGQ-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-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

N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine (CID 106450099) is N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCOCCC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is PDXLPJAASHIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-3-7-17-12-13-5-6-15(14(16)11-13)19-10-9-18-8-4-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 330.27 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106450099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).