3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine

C18H31NO2S — CID 90702076

IUPAC3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
SMILESCCCC(CCC)CS(=O)(=O)C1=CCC(C)C(C=CCN)=C1
InChIInChI=1S/C18H31NO2S/c1-4-7-16(8-5-2)14-22(20,21)18-11-10-15(3)17(13-18)9-6-12-19/h6,9,11,13,15-16H,4-5,7-8,10,12,14,19H2,1-3H3
InChIKeyRRQOIAHIDJYOIE-UHFFFAOYSA-N
MW325.52 g/mol
LogP3.98
Rot. Bonds9

About 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine

3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine (PubChem CID 90702076) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
PubChem CID90702076
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
SMILESCCCC(CCC)CS(=O)(=O)C1=CCC(C)C(C=CCN)=C1
InChIInChI=1S/C18H31NO2S/c1-4-7-16(8-5-2)14-22(20,21)18-11-10-15(3)17(13-18)9-6-12-19/h6,9,11,13,15-16H,4-5,7-8,10,12,14,19H2,1-3H3
InChIKeyRRQOIAHIDJYOIE-UHFFFAOYSA-N
XLogP3.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine with MolForge

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Related Compounds

3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine
CID 143335759
4-Butyl-6,6-bis(1-ethylsulfonylethenyl)cyclohexa-2,4-dien-1-amine
CID 68129994
2-[Cyclohexa-1,3-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]sulfinylethanamine
CID 68342803
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
4-Ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
CID 91061204
Cyclopropyl-(5-ethylsulfinyl-6-methylidenecyclohexa-2,4-dien-1-yl)methanamine
CID 123714530
(3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735651
(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735653
(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735693
(2R,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
CID 126735697
(2Z,4Z)-6-bromo-4-(2,2-dimethyl-1-oxothian-4-yl)hexa-2,4-dien-1-amine
CID 130349172
4-(3-Methylsulfonylcyclohexyl)pent-3-en-1-amine
CID 80072468

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine?
The IUPAC name of 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine (CID 90702076) is 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine.
What is the SMILES notation for 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine?
The canonical SMILES for 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine is CCCC(CCC)CS(=O)(=O)C1=CCC(C)C(C=CCN)=C1.
What is the InChIKey of 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine?
The InChIKey is RRQOIAHIDJYOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-4-7-16(8-5-2)14-22(20,21)18-11-10-15(3)17(13-18)9-6-12-19/h6,9,11,13,15-16H,4-5,7-8,10,12,14,19H2,1-3H3.
What are the key properties of 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine?
3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine has a molecular weight of 325.52 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine is sourced from PubChem (CID 90702076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).