N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

C18H32N2S — CID 107555450

IUPACN-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C18H32N2S/c1-5-10-19-13-16-6-7-17(21-16)14-20-11-8-15(9-12-20)18(2,3)4/h6-7,15,19H,5,8-14H2,1-4H3
InChIKeyYNFXUNYACVUXDP-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.51
Rot. Bonds6

About N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107555450) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID107555450
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC NameN-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C18H32N2S/c1-5-10-19-13-16-6-7-17(21-16)14-20-11-8-15(9-12-20)18(2,3)4/h6-7,15,19H,5,8-14H2,1-4H3
InChIKeyYNFXUNYACVUXDP-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (CID 107555450) is N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(CN2CCC(C(C)(C)C)CC2)s1.
What is the InChIKey of N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is YNFXUNYACVUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-5-10-19-13-16-6-7-17(21-16)14-20-11-8-15(9-12-20)18(2,3)4/h6-7,15,19H,5,8-14H2,1-4H3.
What are the key properties of N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 308.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107555450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).