5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol

C13H20ClNO2 — CID 55189555

IUPAC5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
SMILESC[C@H](N)c1cc(Cl)ccc1OCCCCCO
InChIInChI=1S/C13H20ClNO2/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-2-3-7-16/h5-6,9-10,16H,2-4,7-8,15H2,1H3/t10-/m0/s1
InChIKeyDMCRZIASQWRWSO-JTQLQIEISA-N
MW257.76 g/mol
LogP2.90
Rot. Bonds7

About 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol

5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol (PubChem CID 55189555) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
PubChem CID55189555
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
SMILESC[C@H](N)c1cc(Cl)ccc1OCCCCCO
InChIInChI=1S/C13H20ClNO2/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-2-3-7-16/h5-6,9-10,16H,2-4,7-8,15H2,1H3/t10-/m0/s1
InChIKeyDMCRZIASQWRWSO-JTQLQIEISA-N
XLogP2.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.90
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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Related Compounds

6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 78932807
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol?
The IUPAC name of 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol (CID 55189555) is 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol.
What is the SMILES notation for 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol?
The canonical SMILES for 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol is C[C@H](N)c1cc(Cl)ccc1OCCCCCO.
What is the InChIKey of 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol?
The InChIKey is DMCRZIASQWRWSO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-2-3-7-16/h5-6,9-10,16H,2-4,7-8,15H2,1H3/t10-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol?
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol is sourced from PubChem (CID 55189555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).