2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline

C18H23FN2OS — CID 24750421

IUPAC2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
InChIInChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3
InChIKeyQEMMIBZQGYYMNU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline

2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline (PubChem CID 24750421) has the molecular formula C18H23FN2OS and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
PubChem CID24750421
Molecular FormulaC18H23FN2OS
Molecular Weight334.46 g/mol
Exact Mass334.15
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
InChIInChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3
InChIKeyQEMMIBZQGYYMNU-UHFFFAOYSA-N
XLogP4.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.22
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-(3-fluoropropoxy)phenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline (CID 24750421) is 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline is CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
The InChIKey is QEMMIBZQGYYMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline has a molecular weight of 334.46 g/mol, XLogP of 4.22, 8 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-(3-fluoropropoxy)phenyl]sulfanylaniline is sourced from PubChem (CID 24750421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).