2-butylsulfanyl-1-(4-phenylphenyl)ethanamine

C18H23NS — CID 64611302

IUPAC2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
SMILESCCCCSCC(N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-2-3-13-20-14-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,19H2,1H3
InChIKeyNXABPEQZXVJITF-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.89
Rot. Bonds7

About 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine

2-butylsulfanyl-1-(4-phenylphenyl)ethanamine (PubChem CID 64611302) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine.

Molecular Properties

Compound Name2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
PubChem CID64611302
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
SMILESCCCCSCC(N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-2-3-13-20-14-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,19H2,1H3
InChIKeyNXABPEQZXVJITF-UHFFFAOYSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine?
The IUPAC name of 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine (CID 64611302) is 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine.
What is the SMILES notation for 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine?
The canonical SMILES for 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine is CCCCSCC(N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine?
The InChIKey is NXABPEQZXVJITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-2-3-13-20-14-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,19H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine?
2-butylsulfanyl-1-(4-phenylphenyl)ethanamine has a molecular weight of 285.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(4-phenylphenyl)ethanamine is sourced from PubChem (CID 64611302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).