N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine

C11H20N2S — CID 66444811

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCn1cccc1CNCCCSC
InChIInChI=1S/C11H20N2S/c1-3-13-8-4-6-11(13)10-12-7-5-9-14-2/h4,6,8,12H,3,5,7,9-10H2,1-2H3
InChIKeyWGLYNRNHQAFNIR-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.35
Rot. Bonds7

About N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine

N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 66444811) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID66444811
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCn1cccc1CNCCCSC
InChIInChI=1S/C11H20N2S/c1-3-13-8-4-6-11(13)10-12-7-5-9-14-2/h4,6,8,12H,3,5,7,9-10H2,1-2H3
InChIKeyWGLYNRNHQAFNIR-UHFFFAOYSA-N
XLogP2.35
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.35
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

N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
CID 66411172
3-[(1-ethylpyrrol-2-yl)methylamino]propane-1-sulfonamide
CID 66443623
N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
CID 66444605
N-[(1-ethylpyrrol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66411888
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
CID 66411958
N-[(1-ethylpyrrol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66411681
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]acetamide
CID 66411108
N-[(1-ethylpyrrol-2-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353222
1-[(1-ethylpyrrol-2-yl)methylamino]propan-2-ol
CID 66411513
N-[(1-ethylpyrrol-2-yl)methyl]-2-imidazol-1-ylethanamine
CID 66413353

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine (CID 66444811) is N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine is CCn1cccc1CNCCCSC.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is WGLYNRNHQAFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-13-8-4-6-11(13)10-12-7-5-9-14-2/h4,6,8,12H,3,5,7,9-10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 212.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 66444811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).