N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride

C19H24Cl2FNO2 — CID 17289491

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.Cl
InChIInChI=1S/C19H23ClFNO2.ClH/c1-3-4-9-22-12-15-10-17(20)19(18(11-15)23-2)24-13-14-5-7-16(21)8-6-14;/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3;1H
InChIKeyUCYQPFZMTDYLCG-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.38
Rot. Bonds9

About N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride (PubChem CID 17289491) has the molecular formula C19H24Cl2FNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
PubChem CID17289491
Molecular FormulaC19H24Cl2FNO2
Molecular Weight388.31 g/mol
Exact Mass387.12
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.Cl
InChIInChI=1S/C19H23ClFNO2.ClH/c1-3-4-9-22-12-15-10-17(20)19(18(11-15)23-2)24-13-14-5-7-16(21)8-6-14;/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3;1H
InChIKeyUCYQPFZMTDYLCG-UHFFFAOYSA-N
XLogP5.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.38
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

3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride (CID 17289491) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The InChIKey is UCYQPFZMTDYLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO2.ClH/c1-3-4-9-22-12-15-10-17(20)19(18(11-15)23-2)24-13-14-5-7-16(21)8-6-14;/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3;1H.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride has a molecular weight of 388.31 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 17289491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).