2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine

C15H23N2PS — CID 130378822

IUPAC2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine
SMILESC=CC(NC)C(N)S/C(=C/PC)Cc1ccccc1
InChIInChI=1S/C15H23N2PS/c1-4-14(17-2)15(16)19-13(11-18-3)10-12-8-6-5-7-9-12/h4-9,11,14-15,17-18H,1,10,16H2,2-3H3/b13-11+
InChIKeyWREHZFBTOIXACV-ACCUITESSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds8

About 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine

2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine (PubChem CID 130378822) has the molecular formula C15H23N2PS and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine
PubChem CID130378822
Molecular FormulaC15H23N2PS
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine
SMILESC=CC(NC)C(N)S/C(=C/PC)Cc1ccccc1
InChIInChI=1S/C15H23N2PS/c1-4-14(17-2)15(16)19-13(11-18-3)10-12-8-6-5-7-9-12/h4-9,11,14-15,17-18H,1,10,16H2,2-3H3/b13-11+
InChIKeyWREHZFBTOIXACV-ACCUITESSA-N
XLogP3.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-ethenylsulfanylbut-2-enyl]benzene
CID 144877923
N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
CID 15414578
(3R)-N-methyl-5-phenylpent-1-en-3-amine
CID 124509710
1-N'-benzylprop-2-ene-1,1-diamine
CID 67413433
(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium
CID 159935679
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
propan-2-amine;prop-2-enylbenzene
CID 66809896
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
2-benzyl-3-hydroxy-3-(methylamino)propanamide
CID 174250147
(3R,4R)-N-benzyl-4-phenylpent-1-en-3-amine
CID 10911987
1-phenylbut-2-en-2-amine
CID 68995045

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine?
The IUPAC name of 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine (CID 130378822) is 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine.
What is the SMILES notation for 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine?
The canonical SMILES for 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine is C=CC(NC)C(N)S/C(=C/PC)Cc1ccccc1.
What is the InChIKey of 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine?
The InChIKey is WREHZFBTOIXACV-ACCUITESSA-N. The full InChI is InChI=1S/C15H23N2PS/c1-4-14(17-2)15(16)19-13(11-18-3)10-12-8-6-5-7-9-12/h4-9,11,14-15,17-18H,1,10,16H2,2-3H3/b13-11+.
What are the key properties of 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine?
2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine is sourced from PubChem (CID 130378822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).