3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine

C16H25N3S — CID 62777446

IUPAC3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCC(C)CN1CCN(Cc2ccc(C#CCN)s2)CC1
InChIInChI=1S/C16H25N3S/c1-14(2)12-18-8-10-19(11-9-18)13-16-6-5-15(20-16)4-3-7-17/h5-6,14H,7-13,17H2,1-2H3
InChIKeyRMDWUULOJGAYFL-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.83
Rot. Bonds4

About 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 62777446) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID62777446
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCC(C)CN1CCN(Cc2ccc(C#CCN)s2)CC1
InChIInChI=1S/C16H25N3S/c1-14(2)12-18-8-10-19(11-9-18)13-16-6-5-15(20-16)4-3-7-17/h5-6,14H,7-13,17H2,1-2H3
InChIKeyRMDWUULOJGAYFL-UHFFFAOYSA-N
XLogP1.83
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65283041
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62994511
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310749
1-[(5-prop-1-ynylthiophen-2-yl)methyl]pyrrolidine
CID 143305201
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
3-[5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 82691520
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 116816689
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62928401
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 62777446) is 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine is CC(C)CN1CCN(Cc2ccc(C#CCN)s2)CC1.
What is the InChIKey of 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is RMDWUULOJGAYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-14(2)12-18-8-10-19(11-9-18)13-16-6-5-15(20-16)4-3-7-17/h5-6,14H,7-13,17H2,1-2H3.
What are the key properties of 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 291.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 62777446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).