N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine

C16H26BrNO3 — CID 78910425

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
SMILESCCCOc1ccc(Br)cc1CNCC(OCC)OCC
InChIInChI=1S/C16H26BrNO3/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(19-5-2)20-6-3/h7-8,10,16,18H,4-6,9,11-12H2,1-3H3
InChIKeyJSZBFJRXLHXXOG-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.73
Rot. Bonds11

About N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine (PubChem CID 78910425) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
PubChem CID78910425
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
SMILESCCCOc1ccc(Br)cc1CNCC(OCC)OCC
InChIInChI=1S/C16H26BrNO3/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(19-5-2)20-6-3/h7-8,10,16,18H,4-6,9,11-12H2,1-3H3
InChIKeyJSZBFJRXLHXXOG-UHFFFAOYSA-N
XLogP3.73
TPSA39.72 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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289926
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine (CID 78910425) is N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine is CCCOc1ccc(Br)cc1CNCC(OCC)OCC.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine?
The InChIKey is JSZBFJRXLHXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(19-5-2)20-6-3/h7-8,10,16,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine has a molecular weight of 360.29 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 78910425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).