N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C18H22N2S — CID 106426179

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H22N2S/c1-4-11-21-12-10-19-14-17-13-15(2)20(16(17)3)18-8-6-5-7-9-18/h1,5-9,13,19H,10-12,14H2,2-3H3
InChIKeyWQLTYTLWZMEOHK-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.55
Rot. Bonds7

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 106426179) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID106426179
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H22N2S/c1-4-11-21-12-10-19-14-17-13-15(2)20(16(17)3)18-8-6-5-7-9-18/h1,5-9,13,19H,10-12,14H2,2-3H3
InChIKeyWQLTYTLWZMEOHK-UHFFFAOYSA-N
XLogP3.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-methoxypropan-1-amine
CID 43090159
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
CID 43553150
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636061
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylmethanamine
CID 43090175
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43235432
4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
CID 60865560
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-methylpropan-2-amine
CID 43154800
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
1-[4-[(dimethylamino)methyl]phenyl]-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]methanamine
CID 46946071
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 43214585

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 106426179) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is WQLTYTLWZMEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-4-11-21-12-10-19-14-17-13-15(2)20(16(17)3)18-8-6-5-7-9-18/h1,5-9,13,19H,10-12,14H2,2-3H3.
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 298.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 106426179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).