N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine

C18H31NOS — CID 64664028

IUPACN-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCOCCC(C)C)c1
InChIInChI=1S/C18H31NOS/c1-5-10-19-16(4)17-7-6-8-18(14-17)21-13-12-20-11-9-15(2)3/h6-8,14-16,19H,5,9-13H2,1-4H3
InChIKeyBKOMMMKRUFOAFI-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.90
Rot. Bonds11

About N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 64664028) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID64664028
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCOCCC(C)C)c1
InChIInChI=1S/C18H31NOS/c1-5-10-19-16(4)17-7-6-8-18(14-17)21-13-12-20-11-9-15(2)3/h6-8,14-16,19H,5,9-13H2,1-4H3
InChIKeyBKOMMMKRUFOAFI-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.90
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-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
CID 64663316
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360285
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine (CID 64664028) is N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(SCCOCCC(C)C)c1.
What is the InChIKey of N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is BKOMMMKRUFOAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-10-19-16(4)17-7-6-8-18(14-17)21-13-12-20-11-9-15(2)3/h6-8,14-16,19H,5,9-13H2,1-4H3.
What are the key properties of N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64664028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).