N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine

C18H29NS — CID 123952870

IUPACN-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
SMILESCSC1=CC2=CC=C(CCNC(C)C)CCCC2CC1
InChIInChI=1S/C18H29NS/c1-14(2)19-12-11-15-5-4-6-16-9-10-18(20-3)13-17(16)8-7-15/h7-8,13-14,16,19H,4-6,9-12H2,1-3H3
InChIKeyCUASDXHAFPUIEB-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine

N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine (PubChem CID 123952870) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
PubChem CID123952870
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
SMILESCSC1=CC2=CC=C(CCNC(C)C)CCCC2CC1
InChIInChI=1S/C18H29NS/c1-14(2)19-12-11-15-5-4-6-16-9-10-18(20-3)13-17(16)8-7-15/h7-8,13-14,16,19H,4-6,9-12H2,1-3H3
InChIKeyCUASDXHAFPUIEB-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-3-(fluoromethylsulfanyl)-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-methylmethanamine
CID 132196104
1-[2-but-1-en-2-yl-3-(fluoromethylsulfanyl)cyclohex-2-en-1-yl]-N-methylmethanamine
CID 132196105
1-[(1R)-3-(fluoromethylsulfanyl)-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-methylmethanamine
CID 132196215
1-[3-(fluoromethylsulfanyl)-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-methylmethanamine
CID 132196261
(1Z,8R)-8-[(1R)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol
CID 129015924
(1Z,8S)-8-[(1S)-1-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]cyclooctene-1-thiol
CID 129015925
(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016251
(1R)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016252
(1R)-1-[(10S)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016254
2-cyclohexyl-N-ethyl-1-(2-methylidene-3,4,5,6-tetrahydrocyclopenta[b]thiophen-3-yl)ethanamine
CID 132062574
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
2-[2-(3-Cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine
CID 142160708

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine (CID 123952870) is N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine is CSC1=CC2=CC=C(CCNC(C)C)CCCC2CC1.
What is the InChIKey of N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine?
The InChIKey is CUASDXHAFPUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-14(2)19-12-11-15-5-4-6-16-9-10-18(20-3)13-17(16)8-7-15/h7-8,13-14,16,19H,4-6,9-12H2,1-3H3.
What are the key properties of N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine?
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine has a molecular weight of 291.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine is sourced from PubChem (CID 123952870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).