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

C20H26ClFN2O2 — CID 2227356

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN2O2/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3
InChIKeyISJAYBNGYSGENB-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.11
Rot. Bonds10

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

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 2227356) has the molecular formula C20H26ClFN2O2 and a molecular weight of 380.89 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID2227356
Molecular FormulaC20H26ClFN2O2
Molecular Weight380.89 g/mol
Exact Mass380.17
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN2O2/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3
InChIKeyISJAYBNGYSGENB-UHFFFAOYSA-N
XLogP4.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 2227356) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is COc1cc(CNCCCN(C)C)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ISJAYBNGYSGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O2/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 380.89 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2227356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).