N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine

C17H28BrNO2 — CID 106450661

IUPACN-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cc(C)c1OCCOCC(C)C
InChIInChI=1S/C17H28BrNO2/c1-5-6-19-11-15-10-16(18)9-14(4)17(15)21-8-7-20-12-13(2)3/h9-10,13,19H,5-8,11-12H2,1-4H3
InChIKeyOITLFKFMQOKZHQ-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.31
Rot. Bonds10

About N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine

N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 106450661) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID106450661
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cc(C)c1OCCOCC(C)C
InChIInChI=1S/C17H28BrNO2/c1-5-6-19-11-15-10-16(18)9-14(4)17(15)21-8-7-20-12-13(2)3/h9-10,13,19H,5-8,11-12H2,1-4H3
InChIKeyOITLFKFMQOKZHQ-UHFFFAOYSA-N
XLogP4.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine (CID 106450661) is N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)cc(C)c1OCCOCC(C)C.
What is the InChIKey of N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is OITLFKFMQOKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-6-19-11-15-10-16(18)9-14(4)17(15)21-8-7-20-12-13(2)3/h9-10,13,19H,5-8,11-12H2,1-4H3.
What are the key properties of N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106450661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).