N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine

C17H29NS — CID 20573123

IUPACN-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
SMILESCCNCCC(C)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C17H29NS/c1-5-18-12-10-15(4)16-6-8-17(9-7-16)19-13-11-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyUCAYIBXONXPZIF-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.93
Rot. Bonds9

About N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine

N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine (PubChem CID 20573123) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
PubChem CID20573123
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
SMILESCCNCCC(C)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C17H29NS/c1-5-18-12-10-15(4)16-6-8-17(9-7-16)19-13-11-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyUCAYIBXONXPZIF-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
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-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
CID 20573764
3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol
CID 20573819
N-ethyl-2-methyl-3-[4-(3-methylbutylsulfanyl)phenyl]-3-phenylpropan-1-amine
CID 20573732
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
N-ethyl-3-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 116546419
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048
N-ethyl-3-phenyl-3-(4-phenylsulfanylphenyl)propan-1-amine
CID 20573835
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 62582800
N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 61386045
N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 107290717
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]-N-ethylethanamine
CID 107750950

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The IUPAC name of N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine (CID 20573123) is N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The canonical SMILES for N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine is CCNCCC(C)c1ccc(SCCC(C)C)cc1.
What is the InChIKey of N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
The InChIKey is UCAYIBXONXPZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-18-12-10-15(4)16-6-8-17(9-7-16)19-13-11-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3.
What are the key properties of N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine?
N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine is sourced from PubChem (CID 20573123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).