3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine

C17H31NOS — CID 90785052

IUPAC3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)CS(=O)C1=CC(CCCN)CC=C1
InChIInChI=1S/C17H31NOS/c1-3-7-16(8-4-2)14-20(19)17-11-5-9-15(13-17)10-6-12-18/h5,11,13,15-16H,3-4,6-10,12,14,18H2,1-2H3
InChIKeySEPOANJZYOMLER-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.15
Rot. Bonds10

About 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine

3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine (PubChem CID 90785052) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
PubChem CID90785052
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)CS(=O)C1=CC(CCCN)CC=C1
InChIInChI=1S/C17H31NOS/c1-3-7-16(8-4-2)14-20(19)17-11-5-9-15(13-17)10-6-12-18/h5,11,13,15-16H,3-4,6-10,12,14,18H2,1-2H3
InChIKeySEPOANJZYOMLER-UHFFFAOYSA-N
XLogP4.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-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
2-[Cyclohexa-1,3-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]sulfinylethanamine
CID 68342803
[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
CID 89495945
3-[6-Methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
CID 90702076
3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
4-Ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
CID 91061204
3-[3-(3-Cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 91253982
Cyclopropyl-(5-ethylsulfinyl-6-methylidenecyclohexa-2,4-dien-1-yl)methanamine
CID 123714530
2-(4-Hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
CID 134316613
(6-Ethyl-4-ethylsulfanylcyclohexa-2,4-dien-1-yl)methanamine
CID 134320290
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705
(3-methyl-5,6,7,8-tetrahydro-2H-thiochromen-5-yl)methanamine
CID 142196107

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine (CID 90785052) is 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine is CCCC(CCC)CS(=O)C1=CC(CCCN)CC=C1.
What is the InChIKey of 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The InChIKey is SEPOANJZYOMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-3-7-16(8-4-2)14-20(19)17-11-5-9-15(13-17)10-6-12-18/h5,11,13,15-16H,3-4,6-10,12,14,18H2,1-2H3.
What are the key properties of 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine?
3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine has a molecular weight of 297.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine is sourced from PubChem (CID 90785052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).