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

C16H23NO — CID 106226015

IUPACN-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccccc1OCC
InChIInChI=1S/C16H23NO/c1-5-10-14(6-2)17-13(4)15-11-8-9-12-16(15)18-7-3/h2,8-9,11-14,17H,5,7,10H2,1,3-4H3
InChIKeyUFQZUDMQAAHIJO-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.54
Rot. Bonds7

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

N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine (PubChem CID 106226015) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
PubChem CID106226015
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccccc1OCC
InChIInChI=1S/C16H23NO/c1-5-10-14(6-2)17-13(4)15-11-8-9-12-16(15)18-7-3/h2,8-9,11-14,17H,5,7,10H2,1,3-4H3
InChIKeyUFQZUDMQAAHIJO-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-ethoxyphenyl)ethyl]but-3-yn-2-amine
CID 114414920
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
CID 106225024
N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
CID 106227116
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133
(2S)-2-[1-(2-ethoxyphenyl)ethylamino]butan-1-ol
CID 104980453
N-[1-(2-ethoxyphenyl)ethyl]-2-methylbut-3-yn-2-amine
CID 63998892
N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
3-[1-(2-ethoxyphenyl)ethylamino]-4-methylpentan-1-ol
CID 103786537
N-[(1R)-1-(2-propoxyphenyl)ethyl]propan-2-amine
CID 100555774
1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
CID 83932475
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
1-(2-ethoxyphenyl)-N-[(1S)-1-pyridin-2-ylethyl]ethanamine
CID 81400310

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine (CID 106226015) is N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccccc1OCC.
What is the InChIKey of N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is UFQZUDMQAAHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-10-14(6-2)17-13(4)15-11-8-9-12-16(15)18-7-3/h2,8-9,11-14,17H,5,7,10H2,1,3-4H3.
What are the key properties of N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine?
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 245.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).