N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine

C16H26BrNO3 — CID 103406158

IUPACN-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COCCCOCCOC)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-3-18-12-14-5-6-15(16(17)11-14)13-21-8-4-7-20-10-9-19-2/h5-6,11,18H,3-4,7-10,12-13H2,1-2H3
InChIKeyYSMWVAHPZXFJED-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.13
Rot. Bonds12

About N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine (PubChem CID 103406158) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
PubChem CID103406158
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COCCCOCCOC)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-3-18-12-14-5-6-15(16(17)11-14)13-21-8-4-7-20-10-9-19-2/h5-6,11,18H,3-4,7-10,12-13H2,1-2H3
InChIKeyYSMWVAHPZXFJED-UHFFFAOYSA-N
XLogP3.13
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-(cyclohexylmethoxymethyl)phenyl]methyl]ethanamine
CID 102773481
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
1,4-dibromo-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 134128519
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
N-[[5-[3-(2-methoxyethoxy)propoxymethyl]-2-methylfuran-3-yl]methyl]ethanamine
CID 103406053
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine (CID 103406158) is N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine is CCNCc1ccc(COCCCOCCOC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine?
The InChIKey is YSMWVAHPZXFJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-3-18-12-14-5-6-15(16(17)11-14)13-21-8-4-7-20-10-9-19-2/h5-6,11,18H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine has a molecular weight of 360.29 g/mol, XLogP of 3.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 103406158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).