N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine

C13H21BrN2O2 — CID 2297466

IUPACN'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
SMILESCc1cc(Br)ccc1OCCOCCNCCN
InChIInChI=1S/C13H21BrN2O2/c1-11-10-12(14)2-3-13(11)18-9-8-17-7-6-16-5-4-15/h2-3,10,16H,4-9,15H2,1H3
InChIKeyMIVSUJQSJVASKE-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.70
Rot. Bonds9

About N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine

N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine (PubChem CID 2297466) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
PubChem CID2297466
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC NameN'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
SMILESCc1cc(Br)ccc1OCCOCCNCCN
InChIInChI=1S/C13H21BrN2O2/c1-11-10-12(14)2-3-13(11)18-9-8-17-7-6-16-5-4-15/h2-3,10,16H,4-9,15H2,1H3
InChIKeyMIVSUJQSJVASKE-UHFFFAOYSA-N
XLogP1.70
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N'-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276634
4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
5-(4-bromo-2-methylphenoxy)-N-ethylpentan-1-amine
CID 55161142
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine (CID 2297466) is N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine is Cc1cc(Br)ccc1OCCOCCNCCN.
What is the InChIKey of N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine?
The InChIKey is MIVSUJQSJVASKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-11-10-12(14)2-3-13(11)18-9-8-17-7-6-16-5-4-15/h2-3,10,16H,4-9,15H2,1H3.
What are the key properties of N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine?
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine has a molecular weight of 317.23 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 2297466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).