N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine

C11H16BrClN2O — CID 2296445

IUPACN'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine
SMILESNCCNCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C11H16BrClN2O/c12-9-2-3-11(10(13)8-9)16-7-1-5-15-6-4-14/h2-3,8,15H,1,4-7,14H2
InChIKeyHTKLHQNAHBENDX-UHFFFAOYSA-N
MW307.62 g/mol
LogP2.42
Rot. Bonds7

About N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine

N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine (PubChem CID 2296445) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine
PubChem CID2296445
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC NameN'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine
SMILESNCCNCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C11H16BrClN2O/c12-9-2-3-11(10(13)8-9)16-7-1-5-15-6-4-14/h2-3,8,15H,1,4-7,14H2
InChIKeyHTKLHQNAHBENDX-UHFFFAOYSA-N
XLogP2.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine (CID 2296445) is N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine is NCCNCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine?
The InChIKey is HTKLHQNAHBENDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O/c12-9-2-3-11(10(13)8-9)16-7-1-5-15-6-4-14/h2-3,8,15H,1,4-7,14H2.
What are the key properties of N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine?
N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine has a molecular weight of 307.62 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-bromo-2-chlorophenoxy)propyl]ethane-1,2-diamine is sourced from PubChem (CID 2296445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).