(1S)-1-(2-octoxyphenyl)ethanamine

C16H27NO — CID 78944069

IUPAC(1S)-1-(2-octoxyphenyl)ethanamine
SMILESCCCCCCCCOc1ccccc1[C@H](C)N
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-10-13-18-16-12-9-8-11-15(16)14(2)17/h8-9,11-12,14H,3-7,10,13,17H2,1-2H3/t14-/m0/s1
InChIKeyFQXIBGPHOYNQSX-AWEZNQCLSA-N
MW249.40 g/mol
LogP4.45
Rot. Bonds9

About (1S)-1-(2-octoxyphenyl)ethanamine

(1S)-1-(2-octoxyphenyl)ethanamine (PubChem CID 78944069) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1S)-1-(2-octoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-octoxyphenyl)ethanamine
PubChem CID78944069
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1S)-1-(2-octoxyphenyl)ethanamine
SMILESCCCCCCCCOc1ccccc1[C@H](C)N
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-10-13-18-16-12-9-8-11-15(16)14(2)17/h8-9,11-12,14H,3-7,10,13,17H2,1-2H3/t14-/m0/s1
InChIKeyFQXIBGPHOYNQSX-AWEZNQCLSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
1-octoxy-2-propan-2-ylbenzene
CID 64765685
1-(2-decoxyphenyl)propan-1-amine
CID 63501298
1-(2-nonoxyphenyl)propan-1-amine
CID 43129040
(1R)-1-(2-decoxyphenyl)propan-1-amine
CID 63485887
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
(1R)-1-[2-(3-ethoxypropoxy)phenyl]ethanamine
CID 79004773
(1R)-1-[2-(2-propoxyethoxy)phenyl]ethanamine
CID 78948142
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-octoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(2-octoxyphenyl)ethanamine (CID 78944069) is (1S)-1-(2-octoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-octoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-octoxyphenyl)ethanamine is CCCCCCCCOc1ccccc1[C@H](C)N.
What is the InChIKey of (1S)-1-(2-octoxyphenyl)ethanamine?
The InChIKey is FQXIBGPHOYNQSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-7-10-13-18-16-12-9-8-11-15(16)14(2)17/h8-9,11-12,14H,3-7,10,13,17H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-(2-octoxyphenyl)ethanamine?
(1S)-1-(2-octoxyphenyl)ethanamine has a molecular weight of 249.40 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-octoxyphenyl)ethanamine is sourced from PubChem (CID 78944069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).