N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine

C21H27FN2O2 — CID 169489575

IUPACN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc1CN
InChIInChI=1S/C21H27FN2O2/c1-25-21-9-6-17(11-18(21)12-23)14-24(15-20-3-2-10-26-20)13-16-4-7-19(22)8-5-16/h4-9,11,20H,2-3,10,12-15,23H2,1H3
InChIKeyFDHHBKRNZKDBDE-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.47
Rot. Bonds8

About N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 169489575) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID169489575
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC NameN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc1CN
InChIInChI=1S/C21H27FN2O2/c1-25-21-9-6-17(11-18(21)12-23)14-24(15-20-3-2-10-26-20)13-16-4-7-19(22)8-5-16/h4-9,11,20H,2-3,10,12-15,23H2,1H3
InChIKeyFDHHBKRNZKDBDE-UHFFFAOYSA-N
XLogP3.47
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 169489575) is N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is COc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc1CN.
What is the InChIKey of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is FDHHBKRNZKDBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-25-21-9-6-17(11-18(21)12-23)14-24(15-20-3-2-10-26-20)13-16-4-7-19(22)8-5-16/h4-9,11,20H,2-3,10,12-15,23H2,1H3.
What are the key properties of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 358.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 169489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).