N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine

C14H18BrNO — CID 106211343

IUPACN-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNCCOc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO/c1-2-3-4-5-9-16-10-11-17-14-8-6-7-13(15)12-14/h1,6-8,12,16H,3-5,9-11H2
InChIKeyBTMWTAGAWGLDRU-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.22
Rot. Bonds8

About N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine

N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine (PubChem CID 106211343) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
PubChem CID106211343
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNCCOc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO/c1-2-3-4-5-9-16-10-11-17-14-8-6-7-13(15)12-14/h1,6-8,12,16H,3-5,9-11H2
InChIKeyBTMWTAGAWGLDRU-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
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3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
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3-(3-bromophenoxy)propylcarbamic acid
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3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine (CID 106211343) is N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine is C#CCCCCNCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine?
The InChIKey is BTMWTAGAWGLDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-2-3-4-5-9-16-10-11-17-14-8-6-7-13(15)12-14/h1,6-8,12,16H,3-5,9-11H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine?
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine has a molecular weight of 296.21 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine is sourced from PubChem (CID 106211343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).