3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine

C17H29NS — CID 116503707

IUPAC3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
SMILESCCSCCCNC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H29NS/c1-5-19-12-6-11-18-15(4)17-9-7-16(8-10-17)13-14(2)3/h7-10,14-15,18H,5-6,11-13H2,1-4H3
InChIKeyCESLIEVCRUBEAR-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.68
Rot. Bonds9

About 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine

3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine (PubChem CID 116503707) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
PubChem CID116503707
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
SMILESCCSCCCNC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H29NS/c1-5-19-12-6-11-18-15(4)17-9-7-16(8-10-17)13-14(2)3/h7-10,14-15,18H,5-6,11-13H2,1-4H3
InChIKeyCESLIEVCRUBEAR-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.68
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

N-[1-(4-ethylphenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666749
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115900079
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708566
1-[4-(2-methylpropyl)phenyl]-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896080
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427
2-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-methylsulfanylpropan-1-amine
CID 63964174
N-[2-(cyclopenten-1-yl)ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 106169289
N-[2-(1H-imidazol-5-yl)ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 65230680
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine (CID 116503707) is 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine is CCSCCCNC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine?
The InChIKey is CESLIEVCRUBEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-19-12-6-11-18-15(4)17-9-7-16(8-10-17)13-14(2)3/h7-10,14-15,18H,5-6,11-13H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine?
3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 116503707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).