N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine

C14H18N2S — CID 112742672

IUPACN-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc[nH]1)c1ccccc1SC
InChIInChI=1S/C14H18N2S/c1-3-15-14(12-8-6-10-16-12)11-7-4-5-9-13(11)17-2/h4-10,14-16H,3H2,1-2H3
InChIKeyHRHDJFLBRPBGGR-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.44
Rot. Bonds5

About N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine

N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine (PubChem CID 112742672) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine
PubChem CID112742672
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC NameN-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc[nH]1)c1ccccc1SC
InChIInChI=1S/C14H18N2S/c1-3-15-14(12-8-6-10-16-12)11-7-4-5-9-13(11)17-2/h4-10,14-16H,3H2,1-2H3
InChIKeyHRHDJFLBRPBGGR-UHFFFAOYSA-N
XLogP3.44
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(4-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 102827690
N-[(3-fluoro-4-methoxyphenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 79212686
N-[(4-fluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 79214264
2-(ethylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816713
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 105047825
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
CID 115859311
N-[(2-chlorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115801336
N-[(2,6-difluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115859835
N-[(2,4-dibromophenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine
CID 112742724
2-(2,6-dichlorophenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115830311

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine (CID 112742672) is N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine is CCNC(c1ccc[nH]1)c1ccccc1SC.
What is the InChIKey of N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine?
The InChIKey is HRHDJFLBRPBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-15-14(12-8-6-10-16-12)11-7-4-5-9-13(11)17-2/h4-10,14-16H,3H2,1-2H3.
What are the key properties of N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine?
N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine has a molecular weight of 246.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfanylphenyl)-(1H-pyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 112742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).