2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline

C20H27FN2O2 — CID 46200977

IUPAC2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1
InChIInChI=1S/C20H27FN2O2/c1-15-6-8-20(18(22)12-15)25-19-9-7-17(24-11-5-4-10-21)13-16(19)14-23(2)3/h6-9,12-13H,4-5,10-11,14,22H2,1-3H3
InChIKeyASGNFMOFCHAUOT-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.56
Rot. Bonds9

About 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline

2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline (PubChem CID 46200977) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline
PubChem CID46200977
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline
SMILESCc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1
InChIInChI=1S/C20H27FN2O2/c1-15-6-8-20(18(22)12-15)25-19-9-7-17(24-11-5-4-10-21)13-16(19)14-23(2)3/h6-9,12-13H,4-5,10-11,14,22H2,1-3H3
InChIKeyASGNFMOFCHAUOT-UHFFFAOYSA-N
XLogP4.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline (CID 46200977) is 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline is Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline?
The InChIKey is ASGNFMOFCHAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-15-6-8-20(18(22)12-15)25-19-9-7-17(24-11-5-4-10-21)13-16(19)14-23(2)3/h6-9,12-13H,4-5,10-11,14,22H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline?
2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline has a molecular weight of 346.45 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-(4-fluorobutoxy)phenoxy]-5-methylaniline is sourced from PubChem (CID 46200977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).