N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine

C22H31FN2 — CID 58598136

IUPACN'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(CCN(C)C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H31FN2/c1-18(2)14-20-6-5-7-21(15-20)17-25(13-12-24(3)4)16-19-8-10-22(23)11-9-19/h5-11,15,18H,12-14,16-17H2,1-4H3
InChIKeyKTEYZXOOWQSQMI-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.59
Rot. Bonds9

About N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine

N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 58598136) has the molecular formula C22H31FN2 and a molecular weight of 342.50 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID58598136
Molecular FormulaC22H31FN2
Molecular Weight342.50 g/mol
Exact Mass342.25
IUPAC NameN'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(CCN(C)C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H31FN2/c1-18(2)14-20-6-5-7-21(15-20)17-25(13-12-24(3)4)16-19-8-10-22(23)11-9-19/h5-11,15,18H,12-14,16-17H2,1-4H3
InChIKeyKTEYZXOOWQSQMI-UHFFFAOYSA-N
XLogP4.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine (CID 58598136) is N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine is CC(C)Cc1cccc(CN(CCN(C)C)Cc2ccc(F)cc2)c1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is KTEYZXOOWQSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2/c1-18(2)14-20-6-5-7-21(15-20)17-25(13-12-24(3)4)16-19-8-10-22(23)11-9-19/h5-11,15,18H,12-14,16-17H2,1-4H3.
What are the key properties of N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine?
N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 342.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 58598136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).