2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline

C18H23FN2S — CID 10313840

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIInChI=1S/C18H23FN2S/c1-21(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-19)12-16(18)20/h3-4,7-10,12H,5-6,11,13,20H2,1-2H3
InChIKeyWTJNBQYUXJFISF-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline (PubChem CID 10313840) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline
PubChem CID10313840
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIInChI=1S/C18H23FN2S/c1-21(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-19)12-16(18)20/h3-4,7-10,12H,5-6,11,13,20H2,1-2H3
InChIKeyWTJNBQYUXJFISF-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline (CID 10313840) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline is CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline?
The InChIKey is WTJNBQYUXJFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-21(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-19)12-16(18)20/h3-4,7-10,12H,5-6,11,13,20H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline has a molecular weight of 318.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(3-fluoropropyl)aniline is sourced from PubChem (CID 10313840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).