1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine

C17H20ClNO — CID 62074214

IUPAC1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C17H20ClNO/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3
InChIKeyCBDSQMVKCJXGJF-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.37
Rot. Bonds6

About 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine

1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine (PubChem CID 62074214) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
PubChem CID62074214
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C17H20ClNO/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3
InChIKeyCBDSQMVKCJXGJF-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.37
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

(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985
1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939463
(1R)-1-[5-chloro-2-(2-phenylethoxy)phenyl]ethanol
CID 78931026
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
1-[5-fluoro-2-(2-phenylethoxy)phenyl]ethanamine
CID 43128588
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63775282

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine (CID 62074214) is 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine is CC(N)c1cc(Cl)ccc1OCCCc1ccccc1.
What is the InChIKey of 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine?
The InChIKey is CBDSQMVKCJXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3.
What are the key properties of 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine?
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 62074214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).