N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine

C18H33NOS — CID 80720806

IUPACN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCCCC(C)OCc1cc(CNCCC)sc1C
InChIInChI=1S/C18H33NOS/c1-5-7-8-9-10-15(3)20-14-17-12-18(21-16(17)4)13-19-11-6-2/h12,15,19H,5-11,13-14H2,1-4H3
InChIKeyACSFBNIBKGTKDO-UHFFFAOYSA-N
MW311.54 g/mol
LogP5.43
Rot. Bonds12

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

N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80720806) has the molecular formula C18H33NOS and a molecular weight of 311.54 g/mol. Its IUPAC name is N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80720806
Molecular FormulaC18H33NOS
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC NameN-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCCCCC(C)OCc1cc(CNCCC)sc1C
InChIInChI=1S/C18H33NOS/c1-5-7-8-9-10-15(3)20-14-17-12-18(21-16(17)4)13-19-11-6-2/h12,15,19H,5-11,13-14H2,1-4H3
InChIKeyACSFBNIBKGTKDO-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.54
LogP ≤ 55.43
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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Related Compounds

N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80719992
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
2-methyl-N-[[5-methyl-4-(pentan-2-yloxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 102986908
N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-(propan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80728940
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
N-[(5-methylthiophen-2-yl)methyl]-2-octan-2-yloxyethanamine
CID 63506911
N,2-dimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]propan-1-amine
CID 80727545
2-methyl-N-[[5-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558196
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782
N-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 81342343

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80720806) is N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCCCCC(C)OCc1cc(CNCCC)sc1C.
What is the InChIKey of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is ACSFBNIBKGTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NOS/c1-5-7-8-9-10-15(3)20-14-17-12-18(21-16(17)4)13-19-11-6-2/h12,15,19H,5-11,13-14H2,1-4H3.
What are the key properties of N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 311.54 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80720806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).