1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine

C16H18ClNO2 — CID 102939463

IUPAC1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Cl)ccc1OCOCc1ccccc1
InChIInChI=1S/C16H18ClNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3
InChIKeyKUEXSTIZCGDYIA-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.91
Rot. Bonds6

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

1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine (PubChem CID 102939463) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
PubChem CID102939463
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Cl)ccc1OCOCc1ccccc1
InChIInChI=1S/C16H18ClNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3
InChIKeyKUEXSTIZCGDYIA-UHFFFAOYSA-N
XLogP3.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
1-[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 62073872
(1S)-1-[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]ethanamine
CID 78932662
(1S)-1-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 63366646
(1S)-1-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63485360
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985
1-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 55031302
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylethanamine
CID 62073023
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine (CID 102939463) is 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine is CC(N)c1cc(Cl)ccc1OCOCc1ccccc1.
What is the InChIKey of 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The InChIKey is KUEXSTIZCGDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3.
What are the key properties of 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine?
1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine has a molecular weight of 291.78 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 102939463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).