N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine

C17H27NOS — CID 103140422

IUPACN-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCC2CCC(C)O2)cc1
InChIInChI=1S/C17H27NOS/c1-4-11-18-14(3)15-6-9-17(10-7-15)20-12-16-8-5-13(2)19-16/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3
InChIKeyOTCNVIRZARDDMK-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.41
Rot. Bonds7

About N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 103140422) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID103140422
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCC2CCC(C)O2)cc1
InChIInChI=1S/C17H27NOS/c1-4-11-18-14(3)15-6-9-17(10-7-15)20-12-16-8-5-13(2)19-16/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3
InChIKeyOTCNVIRZARDDMK-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanamine
CID 103140426
N-ethyl-1-[4-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103132895
1-(4-tert-butylphenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834989
4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile
CID 82833990
1-(3,4-dichlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834051
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 107887922
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
N-[1-[4-(2-methylazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79687163
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
N-[1-(5-methyloxolan-2-yl)-2-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 115844239
1-(1,3-benzodioxol-5-yl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82833988

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine (CID 103140422) is N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SCC2CCC(C)O2)cc1.
What is the InChIKey of N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is OTCNVIRZARDDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-11-18-14(3)15-6-9-17(10-7-15)20-12-16-8-5-13(2)19-16/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3.
What are the key properties of N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 103140422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).