N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C21H27ClFNO3 — CID 17212561

IUPACN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1F.Cl
InChIInChI=1S/C21H26FNO3.ClH/c1-2-24-20-11-5-8-16(13-23-14-18-9-6-12-25-18)21(20)26-15-17-7-3-4-10-19(17)22;/h3-5,7-8,10-11,18,23H,2,6,9,12-15H2,1H3;1H
InChIKeyJCQZZYSFCDKTMQ-UHFFFAOYSA-N
MW395.90 g/mol
LogP4.49
Rot. Bonds9

About N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 17212561) has the molecular formula C21H27ClFNO3 and a molecular weight of 395.90 g/mol. Its IUPAC name is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID17212561
Molecular FormulaC21H27ClFNO3
Molecular Weight395.90 g/mol
Exact Mass395.17
IUPAC NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1F.Cl
InChIInChI=1S/C21H26FNO3.ClH/c1-2-24-20-11-5-8-16(13-23-14-18-9-6-12-25-18)21(20)26-15-17-7-3-4-10-19(17)22;/h3-5,7-8,10-11,18,23H,2,6,9,12-15H2,1H3;1H
InChIKeyJCQZZYSFCDKTMQ-UHFFFAOYSA-N
XLogP4.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290269
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834252
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187873
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 979558
N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51990583
N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51990581
N-[[3-ethoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158829
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4716086
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 834225
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 17212561) is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is JCQZZYSFCDKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3.ClH/c1-2-24-20-11-5-8-16(13-23-14-18-9-6-12-25-18)21(20)26-15-17-7-3-4-10-19(17)22;/h3-5,7-8,10-11,18,23H,2,6,9,12-15H2,1H3;1H.
What are the key properties of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 395.90 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 17212561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).