N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C21H28ClFN2O2 — CID 4718644

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H28ClFN2O2/c1-4-26-20-13-17(14-24-10-5-11-25(2)3)12-19(22)21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3
InChIKeyNGMSDJOJOPPORU-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.50
Rot. Bonds11

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4718644) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4718644
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H28ClFN2O2/c1-4-26-20-13-17(14-24-10-5-11-25(2)3)12-19(22)21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3
InChIKeyNGMSDJOJOPPORU-UHFFFAOYSA-N
XLogP4.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17208929
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720681
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 4718644) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is CCOc1cc(CNCCCN(C)C)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NGMSDJOJOPPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c1-4-26-20-13-17(14-24-10-5-11-25(2)3)12-19(22)21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 394.92 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4718644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).