2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline

C19H23FN2OS — CID 145410010

IUPAC2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OC/C=C\CF)ccc1Sc1ccccc1N
InChIInChI=1S/C19H23FN2OS/c1-22(2)14-15-13-16(23-12-6-5-11-20)9-10-18(15)24-19-8-4-3-7-17(19)21/h3-10,13H,11-12,14,21H2,1-2H3/b6-5-
InChIKeyMJLWLHYOTYMDST-WAYWQWQTSA-N
MW346.47 g/mol
LogP4.39
Rot. Bonds8

About 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline

2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline (PubChem CID 145410010) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline
PubChem CID145410010
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OC/C=C\CF)ccc1Sc1ccccc1N
InChIInChI=1S/C19H23FN2OS/c1-22(2)14-15-13-16(23-12-6-5-11-20)9-10-18(15)24-19-8-4-3-7-17(19)21/h3-10,13H,11-12,14,21H2,1-2H3/b6-5-
InChIKeyMJLWLHYOTYMDST-WAYWQWQTSA-N
XLogP4.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-5-fluorobenzenamine
CID 24749952
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-5-fluoro-benzenamine
CID 24749837
3-(4-(2-Amino-4-bromophenylthio)-3-((dimethylamino)methyl)phenoxy)propan-1-ol
CID 24749956
5-Chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)benzenamine
CID 24750312
5-Bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)benzenamine
CID 24750313
5-Bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)benzenamine
CID 24750422
N,N-dimethyl-2-(2-amino-4-methoxyphenylthio)benzylamine
CID 10085525
N-(3-((dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 23001840
3-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-1-propanol
CID 24748795
4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenol
CID 24750423

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline (CID 145410010) is 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline is CN(C)Cc1cc(OC/C=C\CF)ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline?
The InChIKey is MJLWLHYOTYMDST-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-22(2)14-15-13-16(23-12-6-5-11-20)9-10-18(15)24-19-8-4-3-7-17(19)21/h3-10,13H,11-12,14,21H2,1-2H3/b6-5-.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline?
2-[2-[(dimethylamino)methyl]-4-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline has a molecular weight of 346.47 g/mol, XLogP of 4.39, 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-[(Z)-4-fluorobut-2-enoxy]phenyl]sulfanylaniline is sourced from PubChem (CID 145410010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).