3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride

C22H31ClFNO3 — CID 17207628

IUPAC3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cccc(OC)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H30FNO3.ClH/c1-3-4-14-26-15-6-13-24-16-19-7-5-8-21(25-2)22(19)27-17-18-9-11-20(23)12-10-18;/h5,7-12,24H,3-4,6,13-17H2,1-2H3;1H
InChIKeyPXPOVXPJWVJXLO-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.13
Rot. Bonds13

About 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride

3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 17207628) has the molecular formula C22H31ClFNO3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
PubChem CID17207628
Molecular FormulaC22H31ClFNO3
Molecular Weight411.95 g/mol
Exact Mass411.20
IUPAC Name3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cccc(OC)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H30FNO3.ClH/c1-3-4-14-26-15-6-13-24-16-19-7-5-8-21(25-2)22(19)27-17-18-9-11-20(23)12-10-18;/h5,7-12,24H,3-4,6,13-17H2,1-2H3;1H
InChIKeyPXPOVXPJWVJXLO-UHFFFAOYSA-N
XLogP5.13
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214994
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 17207603
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
N'-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 17054664
N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 39455732
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722043

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride (CID 17207628) is 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride is CCCCOCCCNCc1cccc(OC)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is PXPOVXPJWVJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO3.ClH/c1-3-4-14-26-15-6-13-24-16-19-7-5-8-21(25-2)22(19)27-17-18-9-11-20(23)12-10-18;/h5,7-12,24H,3-4,6,13-17H2,1-2H3;1H.
What are the key properties of 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride?
3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17207628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).