N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H23NS — CID 63981040

IUPACN-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCSCCCNC1CCCCc2ccccc21
InChIInChI=1S/C15H23NS/c1-17-12-6-11-16-15-10-5-3-8-13-7-2-4-9-14(13)15/h2,4,7,9,15-16H,3,5-6,8,10-12H2,1H3
InChIKeyVBWMFBNSBSPUQM-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.80
Rot. Bonds5

About N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63981040) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63981040
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCSCCCNC1CCCCc2ccccc21
InChIInChI=1S/C15H23NS/c1-17-12-6-11-16-15-10-5-3-8-13-7-2-4-9-14(13)15/h2,4,7,9,15-16H,3,5-6,8,10-12H2,1H3
InChIKeyVBWMFBNSBSPUQM-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)hexan-1-ol
CID 103922340
N',N'-diethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propane-1,3-diamine
CID 43095798
2-methyl-1-methylsulfanyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propan-2-ol
CID 103784852
ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
CID 64577940
N-(cyclopentylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43370921
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pentan-3-ol
CID 113262793
N-[2-(4-methylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63455441
N-(4-phenylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 19773300
N-[2-(cyclopenten-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106169705
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 81339239

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63981040) is N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CSCCCNC1CCCCc2ccccc21.
What is the InChIKey of N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is VBWMFBNSBSPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-17-12-6-11-16-15-10-5-3-8-13-7-2-4-9-14(13)15/h2,4,7,9,15-16H,3,5-6,8,10-12H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 249.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63981040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).