N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine

C18H29NOS — CID 65165463

IUPACN-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCCC2CCCO2)c1
InChIInChI=1S/C18H29NOS/c1-3-11-19-15(2)16-7-4-10-18(14-16)21-13-6-9-17-8-5-12-20-17/h4,7,10,14-15,17,19H,3,5-6,8-9,11-13H2,1-2H3
InChIKeySANAQZXXVTYULZ-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.80
Rot. Bonds9

About N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 65165463) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID65165463
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCCC2CCCO2)c1
InChIInChI=1S/C18H29NOS/c1-3-11-19-15(2)16-7-4-10-18(14-16)21-13-6-9-17-8-5-12-20-17/h4,7,10,14-15,17,19H,3,5-6,8-9,11-13H2,1-2H3
InChIKeySANAQZXXVTYULZ-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
N-ethyl-1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethanamine
CID 65165461
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
3-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 79133970
(1R)-1-(3-fluorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 81364895
(1S)-1-(3-fluorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 81365361
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
2-(oxolan-2-yl)-N-[3-[1-(propylamino)ethyl]phenyl]acetamide
CID 65157098
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
1-(3-ethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 105018462

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine (CID 65165463) is N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(SCCCC2CCCO2)c1.
What is the InChIKey of N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is SANAQZXXVTYULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-3-11-19-15(2)16-7-4-10-18(14-16)21-13-6-9-17-8-5-12-20-17/h4,7,10,14-15,17,19H,3,5-6,8-9,11-13H2,1-2H3.
What are the key properties of N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 65165463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).