N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine

C28H35FN2 — CID 58597723

IUPACN'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(CCN(C)C)Cc2ccccc2-c2ccccc2F)c1
InChIInChI=1S/C28H35FN2/c1-22(2)18-23-10-9-11-24(19-23)20-31(17-16-30(3)4)21-25-12-5-6-13-26(25)27-14-7-8-15-28(27)29/h5-15,19,22H,16-18,20-21H2,1-4H3
InChIKeyJSADTNMUMXTVNO-UHFFFAOYSA-N
MW418.60 g/mol
LogP6.26
Rot. Bonds10

About N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine

N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 58597723) has the molecular formula C28H35FN2 and a molecular weight of 418.60 g/mol. Its IUPAC name is N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID58597723
Molecular FormulaC28H35FN2
Molecular Weight418.60 g/mol
Exact Mass418.28
IUPAC NameN'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(CCN(C)C)Cc2ccccc2-c2ccccc2F)c1
InChIInChI=1S/C28H35FN2/c1-22(2)18-23-10-9-11-24(19-23)20-31(17-16-30(3)4)21-25-12-5-6-13-26(25)27-14-7-8-15-28(27)29/h5-15,19,22H,16-18,20-21H2,1-4H3
InChIKeyJSADTNMUMXTVNO-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine (CID 58597723) is N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine is CC(C)Cc1cccc(CN(CCN(C)C)Cc2ccccc2-c2ccccc2F)c1.
What is the InChIKey of N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is JSADTNMUMXTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2/c1-22(2)18-23-10-9-11-24(19-23)20-31(17-16-30(3)4)21-25-12-5-6-13-26(25)27-14-7-8-15-28(27)29/h5-15,19,22H,16-18,20-21H2,1-4H3.
What are the key properties of N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 418.60 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 58597723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).