N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine

C21H25NS — CID 14709896

IUPACN-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine
SMILESC=C(C(SC)=C(C)C)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NS/c1-16(2)21(23-4)17(3)20(19-13-9-6-10-14-19)22-15-18-11-7-5-8-12-18/h5-14,20,22H,3,15H2,1-2,4H3
InChIKeyZRQBMHKTLYSCPA-UHFFFAOYSA-N
MW323.51 g/mol
LogP5.73
Rot. Bonds7

About N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine

N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine (PubChem CID 14709896) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine
PubChem CID14709896
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC NameN-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine
SMILESC=C(C(SC)=C(C)C)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NS/c1-16(2)21(23-4)17(3)20(19-13-9-6-10-14-19)22-15-18-11-7-5-8-12-18/h5-14,20,22H,3,15H2,1-2,4H3
InChIKeyZRQBMHKTLYSCPA-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methylidene-1-phenylbut-3-en-1-amine
CID 87483808
(2E)-N-benzyl-1-phenyl-2-(trimethylsilylmethylidene)but-3-en-1-amine
CID 102492362
(2R)-2-(benzylamino)-N,2-diphenylacetamide
CID 101449959
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
N-benzyl-2-(benzylamino)-2-phenylacetamide
CID 3577871
prop-1-en-2-yl 2-[(4-ethylphenyl)methylamino]-2-phenylacetate
CID 89259441
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetamide
CID 10824853

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine?
The IUPAC name of N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine (CID 14709896) is N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine.
What is the SMILES notation for N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine?
The canonical SMILES for N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine is C=C(C(SC)=C(C)C)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine?
The InChIKey is ZRQBMHKTLYSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS/c1-16(2)21(23-4)17(3)20(19-13-9-6-10-14-19)22-15-18-11-7-5-8-12-18/h5-14,20,22H,3,15H2,1-2,4H3.
What are the key properties of N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine?
N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine has a molecular weight of 323.51 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-methylidene-3-methylsulfanyl-1-phenylpent-3-en-1-amine is sourced from PubChem (CID 14709896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).