N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine

C15H27NO2S — CID 80729863

IUPACN-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCOCc1cc(CNCC(C)C)sc1C
InChIInChI=1S/C15H27NO2S/c1-12(2)9-16-10-15-8-14(13(3)19-15)11-18-7-5-6-17-4/h8,12,16H,5-7,9-11H2,1-4H3
InChIKeyCHGGOLRRPLLUFP-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.36
Rot. Bonds10

About N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine

N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80729863) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80729863
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameN-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCOCc1cc(CNCC(C)C)sc1C
InChIInChI=1S/C15H27NO2S/c1-12(2)9-16-10-15-8-14(13(3)19-15)11-18-7-5-6-17-4/h8,12,16H,5-7,9-11H2,1-4H3
InChIKeyCHGGOLRRPLLUFP-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine (CID 80729863) is N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine is COCCCOCc1cc(CNCC(C)C)sc1C.
What is the InChIKey of N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CHGGOLRRPLLUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-12(2)9-16-10-15-8-14(13(3)19-15)11-18-7-5-6-17-4/h8,12,16H,5-7,9-11H2,1-4H3.
What are the key properties of N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 285.45 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).