N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine

C15H18ClNOS — CID 115707739

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine
SMILESCC(NCCSCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C15H18ClNOS/c1-12(15-3-2-9-18-15)17-8-10-19-11-13-4-6-14(16)7-5-13/h2-7,9,12,17H,8,10-11H2,1H3
InChIKeyQIQLHFGXNLXSSY-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine (PubChem CID 115707739) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine
PubChem CID115707739
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine
SMILESCC(NCCSCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C15H18ClNOS/c1-12(15-3-2-9-18-15)17-8-10-19-11-13-4-6-14(16)7-5-13/h2-7,9,12,17H,8,10-11H2,1H3
InChIKeyQIQLHFGXNLXSSY-UHFFFAOYSA-N
XLogP4.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.52
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

1-(furan-2-yl)-N-[2-(2-methylpropylsulfanyl)ethyl]ethanamine
CID 62577775
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylethanamine
CID 114791964
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
1-(furan-2-yl)-N-[2-(2-methoxyethylsulfanyl)ethyl]ethanamine
CID 62578864
1-(furan-2-yl)-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine
CID 63857447
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
N'-[1-(furan-2-yl)ethyl]propane-1,3-diamine
CID 60889681
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 106816999
1-(furan-2-yl)-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 62579783
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 62582277
3-[[(1R)-1-(furan-2-yl)ethyl]amino]propan-1-ol
CID 28714744
1-(4-chlorophenyl)-N-[(1R)-1-(furan-2-yl)ethyl]ethanamine
CID 81403869

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine (CID 115707739) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine is CC(NCCSCc1ccc(Cl)cc1)c1ccco1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine?
The InChIKey is QIQLHFGXNLXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-12(15-3-2-9-18-15)17-8-10-19-11-13-4-6-14(16)7-5-13/h2-7,9,12,17H,8,10-11H2,1H3.
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine has a molecular weight of 295.84 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 115707739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).