N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine

C17H25NOS — CID 114378133

IUPACN-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccc(C(C)C)cc2c1COC
InChIInChI=1S/C17H25NOS/c1-5-8-18-10-17-15(11-19-4)14-9-13(12(2)3)6-7-16(14)20-17/h6-7,9,12,18H,5,8,10-11H2,1-4H3
InChIKeyZVLZXMWXOMCABM-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.67
Rot. Bonds7

About N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 114378133) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID114378133
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccc(C(C)C)cc2c1COC
InChIInChI=1S/C17H25NOS/c1-5-8-18-10-17-15(11-19-4)14-9-13(12(2)3)6-7-16(14)20-17/h6-7,9,12,18H,5,8,10-11H2,1-4H3
InChIKeyZVLZXMWXOMCABM-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.67
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-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 114378133) is N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2ccc(C(C)C)cc2c1COC.
What is the InChIKey of N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is ZVLZXMWXOMCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-5-8-18-10-17-15(11-19-4)14-9-13(12(2)3)6-7-16(14)20-17/h6-7,9,12,18H,5,8,10-11H2,1-4H3.
What are the key properties of N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114378133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).