N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine

C14H23BrN2O — CID 78871629

IUPACN-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
SMILESCOCCN(C)CCCNCc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-17(9-10-18-2)8-4-7-16-12-13-5-3-6-14(15)11-13/h3,5-6,11,16H,4,7-10,12H2,1-2H3
InChIKeyLEKATWVVGUWZCQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.51
Rot. Bonds9

About N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine

N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine (PubChem CID 78871629) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
PubChem CID78871629
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
SMILESCOCCN(C)CCCNCc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-17(9-10-18-2)8-4-7-16-12-13-5-3-6-14(15)11-13/h3,5-6,11,16H,4,7-10,12H2,1-2H3
InChIKeyLEKATWVVGUWZCQ-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.51
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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine (CID 78871629) is N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine is COCCN(C)CCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The InChIKey is LEKATWVVGUWZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-17(9-10-18-2)8-4-7-16-12-13-5-3-6-14(15)11-13/h3,5-6,11,16H,4,7-10,12H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine has a molecular weight of 315.25 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 78871629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).