2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine

C17H21BrN2O — CID 63230197

IUPAC2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(CCOc1ccc(Br)cc1)c1ccccc1N
InChIInChI=1S/C17H21BrN2O/c1-2-11-20(17-6-4-3-5-16(17)19)12-13-21-15-9-7-14(18)8-10-15/h3-10H,2,11-13,19H2,1H3
InChIKeyNNGGPZVSGALYAA-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.33
Rot. Bonds7

About 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine

2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine (PubChem CID 63230197) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine
PubChem CID63230197
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(CCOc1ccc(Br)cc1)c1ccccc1N
InChIInChI=1S/C17H21BrN2O/c1-2-11-20(17-6-4-3-5-16(17)19)12-13-21-15-9-7-14(18)8-10-15/h3-10H,2,11-13,19H2,1H3
InChIKeyNNGGPZVSGALYAA-UHFFFAOYSA-N
XLogP4.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine (CID 63230197) is 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine is CCCN(CCOc1ccc(Br)cc1)c1ccccc1N.
What is the InChIKey of 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine?
The InChIKey is NNGGPZVSGALYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-2-11-20(17-6-4-3-5-16(17)19)12-13-21-15-9-7-14(18)8-10-15/h3-10H,2,11-13,19H2,1H3.
What are the key properties of 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine?
2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine has a molecular weight of 349.27 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-bromophenoxy)ethyl]-2-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 63230197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).