N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine

C22H28FNO4 — CID 43818512

IUPACN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C22H28FNO4/c1-25-20-11-17(12-21(26-2)22(20)27-3)14-24(15-19-5-4-10-28-19)13-16-6-8-18(23)9-7-16/h6-9,11-12,19H,4-5,10,13-15H2,1-3H3
InChIKeyJAELYGRDEIOVAA-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.03
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine (PubChem CID 43818512) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
PubChem CID43818512
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C22H28FNO4/c1-25-20-11-17(12-21(26-2)22(20)27-3)14-24(15-19-5-4-10-28-19)13-16-6-8-18(23)9-7-16/h6-9,11-12,19H,4-5,10,13-15H2,1-3H3
InChIKeyJAELYGRDEIOVAA-UHFFFAOYSA-N
XLogP4.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine (CID 43818512) is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine is COc1cc(CN(Cc2ccc(F)cc2)CC2CCCO2)cc(OC)c1OC.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The InChIKey is JAELYGRDEIOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-25-20-11-17(12-21(26-2)22(20)27-3)14-24(15-19-5-4-10-28-19)13-16-6-8-18(23)9-7-16/h6-9,11-12,19H,4-5,10,13-15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine has a molecular weight of 389.47 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 43818512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).