N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C11H16N2S — CID 115642858

IUPACN-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccn1C
InChIInChI=1S/C11H16N2S/c1-3-8-14-9-6-12-10-11-5-4-7-13(11)2/h1,4-5,7,12H,6,8-10H2,2H3
InChIKeyVKXAOYJRKJQBJJ-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.48
Rot. Bonds6

About N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642858) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642858
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccn1C
InChIInChI=1S/C11H16N2S/c1-3-8-14-9-6-12-10-11-5-4-7-13(11)2/h1,4-5,7,12H,6,8-10H2,2H3
InChIKeyVKXAOYJRKJQBJJ-UHFFFAOYSA-N
XLogP1.48
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115682744
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426205
N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642858) is N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cccn1C.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is VKXAOYJRKJQBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-3-8-14-9-6-12-10-11-5-4-7-13(11)2/h1,4-5,7,12H,6,8-10H2,2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 208.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).