5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine

C20H35NS — CID 142041275

IUPAC5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
SMILESC=C(NCCCSCCC)C(CC(C)C)C1(C)C=CC=CC1
InChIInChI=1S/C20H35NS/c1-6-14-22-15-10-13-21-18(4)19(16-17(2)3)20(5)11-8-7-9-12-20/h7-9,11,17,19,21H,4,6,10,12-16H2,1-3,5H3
InChIKeyIMHJVNPXWBCSGU-UHFFFAOYSA-N
MW321.57 g/mol
LogP5.81
Rot. Bonds11

About 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine

5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine (PubChem CID 142041275) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine.

Molecular Properties

Compound Name5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
PubChem CID142041275
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
SMILESC=C(NCCCSCCC)C(CC(C)C)C1(C)C=CC=CC1
InChIInChI=1S/C20H35NS/c1-6-14-22-15-10-13-21-18(4)19(16-17(2)3)20(5)11-8-7-9-12-20/h7-9,11,17,19,21H,4,6,10,12-16H2,1-3,5H3
InChIKeyIMHJVNPXWBCSGU-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116855
2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116884
N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine
CID 121486555
(Z)-2-[3-(cyclohexen-1-yl)-4,4-dimethyl-1,2,3,5-tetrahydroazepin-7-yl]ethenethiol
CID 126489843
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine
CID 137428852
2-N-[(1Z)-1-[4-(methylsulfanylmethyl)cyclohexyl]buta-1,3-dienyl]-1-N-pentan-2-ylpropane-1,2-diamine
CID 139325600
4-(3,3-dimethylpent-1-en-2-ylsulfanyl)-N,5,6-trimethyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-amine
CID 143423057
(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane
CID 143683662
5-butan-2-ylcyclohexa-1,3-diene;1-[(4-ethylcyclohexa-1,5-dien-1-yl)methylsulfanyl]-N-propylheptan-3-amine
CID 144115092
1-[3-[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]-N-(thian-3-ylmethyl)ethenamine
CID 144253764
(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene
CID 145083916

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine?
The IUPAC name of 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine (CID 142041275) is 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine.
What is the SMILES notation for 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine?
The canonical SMILES for 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine is C=C(NCCCSCCC)C(CC(C)C)C1(C)C=CC=CC1.
What is the InChIKey of 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine?
The InChIKey is IMHJVNPXWBCSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NS/c1-6-14-22-15-10-13-21-18(4)19(16-17(2)3)20(5)11-8-7-9-12-20/h7-9,11,17,19,21H,4,6,10,12-16H2,1-3,5H3.
What are the key properties of 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine?
5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine has a molecular weight of 321.57 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine is sourced from PubChem (CID 142041275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).