1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine

C13H20ClNO3 — CID 79495966

IUPAC1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H20ClNO3/c1-4-17-13(18-5-2)12(15)10-8-9(14)6-7-11(10)16-3/h6-8,12-13H,4-5,15H2,1-3H3
InChIKeyNBCIFNPKACSEKY-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.75
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine

1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine (PubChem CID 79495966) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
PubChem CID79495966
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)C(N)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H20ClNO3/c1-4-17-13(18-5-2)12(15)10-8-9(14)6-7-11(10)16-3/h6-8,12-13H,4-5,15H2,1-3H3
InChIKeyNBCIFNPKACSEKY-UHFFFAOYSA-N
XLogP2.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
1-(5-chloro-2-methoxyphenyl)-2-propylpentan-1-amine
CID 104545774
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)propan-2-ol
CID 130749346
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
1-(5-chloro-2-methoxyphenyl)-2-ethoxy-2-methylpropan-1-amine
CID 116726239
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
CID 162516854
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
CID 171265620

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine (CID 79495966) is 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine is CCOC(OCC)C(N)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine?
The InChIKey is NBCIFNPKACSEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-4-17-13(18-5-2)12(15)10-8-9(14)6-7-11(10)16-3/h6-8,12-13H,4-5,15H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine?
1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine has a molecular weight of 273.76 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine is sourced from PubChem (CID 79495966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).