1-(5-chloro-2-octoxyphenyl)-N-methylethanamine

C17H28ClNO — CID 63499596

IUPAC1-(5-chloro-2-octoxyphenyl)-N-methylethanamine
SMILESCCCCCCCCOc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C17H28ClNO/c1-4-5-6-7-8-9-12-20-17-11-10-15(18)13-16(17)14(2)19-3/h10-11,13-14,19H,4-9,12H2,1-3H3
InChIKeyUFEFWPZLQAOWQO-UHFFFAOYSA-N
MW297.87 g/mol
LogP5.36
Rot. Bonds10

About 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine

1-(5-chloro-2-octoxyphenyl)-N-methylethanamine (PubChem CID 63499596) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-octoxyphenyl)-N-methylethanamine
PubChem CID63499596
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name1-(5-chloro-2-octoxyphenyl)-N-methylethanamine
SMILESCCCCCCCCOc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C17H28ClNO/c1-4-5-6-7-8-9-12-20-17-11-10-15(18)13-16(17)14(2)19-3/h10-11,13-14,19H,4-9,12H2,1-3H3
InChIKeyUFEFWPZLQAOWQO-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.87
LogP ≤ 55.36
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

1-(5-chloro-2-hexoxyphenyl)-N-ethylethanamine
CID 55194219
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
1-[5-chloro-2-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 55135205
1-(5-fluoro-2-pentoxyphenyl)-N-methylethanamine
CID 43286049
1-[5-chloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]-N-methylethanamine
CID 103177693
1-[5-chloro-2-(ethoxymethoxy)phenyl]-N-methylethanamine
CID 65369845
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
CID 114471551
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine (CID 63499596) is 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine is CCCCCCCCOc1ccc(Cl)cc1C(C)NC.
What is the InChIKey of 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine?
The InChIKey is UFEFWPZLQAOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-4-5-6-7-8-9-12-20-17-11-10-15(18)13-16(17)14(2)19-3/h10-11,13-14,19H,4-9,12H2,1-3H3.
What are the key properties of 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine?
1-(5-chloro-2-octoxyphenyl)-N-methylethanamine has a molecular weight of 297.87 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-octoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 63499596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).