N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine

C18H25N3S — CID 112722085

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
SMILESCN1CCN(c2ccc(CNCCc3cccs3)cc2)CC1
InChIInChI=1S/C18H25N3S/c1-20-10-12-21(13-11-20)17-6-4-16(5-7-17)15-19-9-8-18-3-2-14-22-18/h2-7,14,19H,8-13,15H2,1H3
InChIKeyVYSKBNNQOFTQSM-UHFFFAOYSA-N
MW315.49 g/mol
LogP2.83
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine (PubChem CID 112722085) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
PubChem CID112722085
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
SMILESCN1CCN(c2ccc(CNCCc3cccs3)cc2)CC1
InChIInChI=1S/C18H25N3S/c1-20-10-12-21(13-11-20)17-6-4-16(5-7-17)15-19-9-8-18-3-2-14-22-18/h2-7,14,19H,8-13,15H2,1H3
InChIKeyVYSKBNNQOFTQSM-UHFFFAOYSA-N
XLogP2.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722071
N-[(4-imidazol-1-ylphenyl)methyl]-2-thiophen-2-ylethanamine
CID 43221446
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
CID 83962227
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
CID 163401519
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 7744758
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylethanamine
CID 60695335
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 115767520
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
N-benzyl-3-thiophen-2-ylpropan-1-amine
CID 83456686

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine (CID 112722085) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine is CN1CCN(c2ccc(CNCCc3cccs3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine?
The InChIKey is VYSKBNNQOFTQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-20-10-12-21(13-11-20)17-6-4-16(5-7-17)15-19-9-8-18-3-2-14-22-18/h2-7,14,19H,8-13,15H2,1H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine has a molecular weight of 315.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 112722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).