N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine

C17H25NS — CID 114620829

IUPACN-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SC2C=CCCC2)c1
InChIInChI=1S/C17H25NS/c1-3-12-18-14(2)15-8-7-11-17(13-15)19-16-9-5-4-6-10-16/h5,7-9,11,13-14,16,18H,3-4,6,10,12H2,1-2H3
InChIKeyXTPYAUJBUUZKFX-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.95
Rot. Bonds6

About N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 114620829) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID114620829
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SC2C=CCCC2)c1
InChIInChI=1S/C17H25NS/c1-3-12-18-14(2)15-8-7-11-17(13-15)19-16-9-5-4-6-10-16/h5,7-9,11,13-14,16,18H,3-4,6,10,12H2,1-2H3
InChIKeyXTPYAUJBUUZKFX-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
1-(3-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 64666325
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
CID 114620825
N-cyclopropyl-2-[3-[1-(propylamino)ethyl]phenyl]sulfanylacetamide
CID 64664243
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165463
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-[1-(4-cyclohex-2-en-1-yloxy-3-fluorophenyl)ethyl]propan-1-amine
CID 114619942
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine (CID 114620829) is N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1cccc(SC2C=CCCC2)c1.
What is the InChIKey of N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is XTPYAUJBUUZKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-3-12-18-14(2)15-8-7-11-17(13-15)19-16-9-5-4-6-10-16/h5,7-9,11,13-14,16,18H,3-4,6,10,12H2,1-2H3.
What are the key properties of N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 114620829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).