N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride

C24H35ClFNO2 — CID 17212617

IUPACN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1cccc(OCC)c1OCc1ccccc1F.Cl
InChIInChI=1S/C24H34FNO2.ClH/c1-3-5-6-7-8-11-17-26-18-20-14-12-16-23(27-4-2)24(20)28-19-21-13-9-10-15-22(21)25;/h9-10,12-16,26H,3-8,11,17-19H2,1-2H3;1H
InChIKeyYVSGKAQWOPKVFY-UHFFFAOYSA-N
MW424.00 g/mol
LogP6.68
Rot. Bonds14

About N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride

N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride (PubChem CID 17212617) has the molecular formula C24H35ClFNO2 and a molecular weight of 424.00 g/mol. Its IUPAC name is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
PubChem CID17212617
Molecular FormulaC24H35ClFNO2
Molecular Weight424.00 g/mol
Exact Mass423.23
IUPAC NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1cccc(OCC)c1OCc1ccccc1F.Cl
InChIInChI=1S/C24H34FNO2.ClH/c1-3-5-6-7-8-11-17-26-18-20-14-12-16-23(27-4-2)24(20)28-19-21-13-9-10-15-22(21)25;/h9-10,12-16,26H,3-8,11,17-19H2,1-2H3;1H
InChIKeyYVSGKAQWOPKVFY-UHFFFAOYSA-N
XLogP6.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.00
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17216203
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 17206174
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722045
2-(2,4-dichlorophenyl)-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17209966
N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17212648
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853
N-[(2-fluorophenyl)methyl]octan-1-amine
CID 4722837
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212595

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride (CID 17212617) is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1cccc(OCC)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The InChIKey is YVSGKAQWOPKVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO2.ClH/c1-3-5-6-7-8-11-17-26-18-20-14-12-16-23(27-4-2)24(20)28-19-21-13-9-10-15-22(21)25;/h9-10,12-16,26H,3-8,11,17-19H2,1-2H3;1H.
What are the key properties of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride has a molecular weight of 424.00 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17212617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).