N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine

C13H23NOS — CID 107558092

IUPACN-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COCCC(C)C)s1
InChIInChI=1S/C13H23NOS/c1-4-14-9-12-5-6-13(16-12)10-15-8-7-11(2)3/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyPTGITBZVHDNPOG-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.42
Rot. Bonds8

About N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine

N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 107558092) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID107558092
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC NameN-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COCCC(C)C)s1
InChIInChI=1S/C13H23NOS/c1-4-14-9-12-5-6-13(16-12)10-15-8-7-11(2)3/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyPTGITBZVHDNPOG-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.42
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-(2,2-difluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107559170
N-[[3-(3-methylbutoxymethyl)furan-2-yl]methyl]ethanamine
CID 62445339
N-[[5-(2-phenoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107558136
N-[[3-(3-methylbutoxymethyl)phenyl]methyl]ethanamine
CID 62445525
N-[[5-(hexoxymethyl)thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558203
N-[[5-(propoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558267
N-[[5-(cyclopropylmethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107558241
N-[[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107559062
N-[[5-[2-[di(propan-2-yl)amino]ethoxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 107559158
N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107559337
N-[[2-methyl-5-(3-methylbutoxymethyl)furan-3-yl]methyl]ethanamine
CID 55077940
2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107557958

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine (CID 107558092) is N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine is CCNCc1ccc(COCCC(C)C)s1.
What is the InChIKey of N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is PTGITBZVHDNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-4-14-9-12-5-6-13(16-12)10-15-8-7-11(2)3/h5-6,11,14H,4,7-10H2,1-3H3.
What are the key properties of N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 241.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 107558092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).