2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline

C21H26N2S — CID 154732815

IUPAC2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline
SMILESC=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN(C)C
InChIInChI=1S/C21H26N2S/c1-18(14-15-19-10-5-4-6-11-19)22-20-12-7-8-13-21(20)24-17-9-16-23(2)3/h4-8,10-15,22H,1,9,16-17H2,2-3H3/b15-14+
InChIKeyHJFMIWXBUVNFLF-CCEZHUSRSA-N
MW338.52 g/mol
LogP5.37
Rot. Bonds9

About 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline

2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline (PubChem CID 154732815) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline
PubChem CID154732815
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline
SMILESC=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN(C)C
InChIInChI=1S/C21H26N2S/c1-18(14-15-19-10-5-4-6-11-19)22-20-12-7-8-13-21(20)24-17-9-16-23(2)3/h4-8,10-15,22H,1,9,16-17H2,2-3H3/b15-14+
InChIKeyHJFMIWXBUVNFLF-CCEZHUSRSA-N
XLogP5.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline (CID 154732815) is 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline is C=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN(C)C.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline?
The InChIKey is HJFMIWXBUVNFLF-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H26N2S/c1-18(14-15-19-10-5-4-6-11-19)22-20-12-7-8-13-21(20)24-17-9-16-23(2)3/h4-8,10-15,22H,1,9,16-17H2,2-3H3/b15-14+.
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline?
2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline has a molecular weight of 338.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]aniline is sourced from PubChem (CID 154732815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).