2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C13H21NOS — CID 114470947

IUPAC2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESC=C(C)CCOCCNCc1ccc(C)s1
InChIInChI=1S/C13H21NOS/c1-11(2)6-8-15-9-7-14-10-13-5-4-12(3)16-13/h4-5,14H,1,6-10H2,2-3H3
InChIKeyBKBJVMCNVKKMQV-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.13
Rot. Bonds8

About 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 114470947) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID114470947
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESC=C(C)CCOCCNCc1ccc(C)s1
InChIInChI=1S/C13H21NOS/c1-11(2)6-8-15-9-7-14-10-13-5-4-12(3)16-13/h4-5,14H,1,6-10H2,2-3H3
InChIKeyBKBJVMCNVKKMQV-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
N-[(5-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82956655
N-[(5-methylthiophen-2-yl)methyl]-2-(2-propan-2-yloxyethoxy)ethanamine
CID 62570788
methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
N-(furan-2-ylmethyl)-2-(3-methylbut-3-enoxy)ethanamine
CID 114470894
2-(4-ethylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62572739
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
CID 115630880
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
N-[(5-methylthiophen-2-yl)methyl]-2-(oxan-2-ylmethoxy)ethanamine
CID 55088440

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 114470947) is 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is C=C(C)CCOCCNCc1ccc(C)s1.
What is the InChIKey of 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is BKBJVMCNVKKMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(2)6-8-15-9-7-14-10-13-5-4-12(3)16-13/h4-5,14H,1,6-10H2,2-3H3.
What are the key properties of 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 239.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 114470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).