N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

C20H26ClFN2O2 — CID 17215546

IUPACN'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H26ClFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyRKPCIIXQZZSZDV-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.16
Rot. Bonds11

About N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215546) has the molecular formula C20H26ClFN2O2 and a molecular weight of 380.89 g/mol. Its IUPAC name is N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215546
Molecular FormulaC20H26ClFN2O2
Molecular Weight380.89 g/mol
Exact Mass380.17
IUPAC NameN'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H26ClFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyRKPCIIXQZZSZDV-UHFFFAOYSA-N
XLogP4.16
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662

Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (CID 17215546) is N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is RKPCIIXQZZSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3.
What are the key properties of N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 380.89 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).