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

C16H26BrNO3 — CID 103177715

IUPACN-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCCCOC)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-3-7-18-13-14-5-6-16(15(17)12-14)21-11-10-20-9-4-8-19-2/h5-6,12,18H,3-4,7-11,13H2,1-2H3
InChIKeyINGSEJILDYNWFH-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.38
Rot. Bonds12

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

N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 103177715) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID103177715
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCCCOC)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-3-7-18-13-14-5-6-16(15(17)12-14)21-11-10-20-9-4-8-19-2/h5-6,12,18H,3-4,7-11,13H2,1-2H3
InChIKeyINGSEJILDYNWFH-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
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
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 103177793
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine (CID 103177715) is N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCOCCCOC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is INGSEJILDYNWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-3-7-18-13-14-5-6-16(15(17)12-14)21-11-10-20-9-4-8-19-2/h5-6,12,18H,3-4,7-11,13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 3.38, 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-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103177715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).