2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine

C17H16ClNO — CID 114321429

IUPAC2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine
SMILESNCCc1c(Cl)cccc1OCC#Cc1ccccc1
InChIInChI=1S/C17H16ClNO/c18-16-9-4-10-17(15(16)11-12-19)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10H,11-13,19H2
InChIKeyBKHMXBNEEVGFHQ-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.27
Rot. Bonds4

About 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine

2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine (PubChem CID 114321429) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine
PubChem CID114321429
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine
SMILESNCCc1c(Cl)cccc1OCC#Cc1ccccc1
InChIInChI=1S/C17H16ClNO/c18-16-9-4-10-17(15(16)11-12-19)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10H,11-13,19H2
InChIKeyBKHMXBNEEVGFHQ-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.27
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

1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
CID 72724381
2-[2-chloro-6-(2-fluorophenoxy)phenyl]ethanamine
CID 63815774
2-[3-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 115957965
2-[2-chloro-6-(2,3-dichlorophenoxy)phenyl]ethanamine
CID 63815236
2-[2-chloro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 55238568
2-[2-chloro-6-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 114321489
2-(2-chloro-6-decoxyphenyl)ethanamine
CID 114321578
2-methyl-3-(3-phenylprop-2-ynoxy)phenol
CID 62339193
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342
2-[2-chloro-6-(2-cyclopropylethoxy)phenyl]ethanamine
CID 114321436
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The IUPAC name of 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine (CID 114321429) is 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The canonical SMILES for 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine is NCCc1c(Cl)cccc1OCC#Cc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The InChIKey is BKHMXBNEEVGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-16-9-4-10-17(15(16)11-12-19)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10H,11-13,19H2.
What are the key properties of 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine has a molecular weight of 285.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine is sourced from PubChem (CID 114321429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).