2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H21NOS — CID 107557958

IUPAC2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1ccc(CNCC(C)C)s1
InChIInChI=1S/C13H21NOS/c1-4-7-15-10-13-6-5-12(16-13)9-14-8-11(2)3/h4-6,11,14H,1,7-10H2,2-3H3
InChIKeyXTFKMXQYXXXAHC-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.20
Rot. Bonds8

About 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107557958) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID107557958
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1ccc(CNCC(C)C)s1
InChIInChI=1S/C13H21NOS/c1-4-7-15-10-13-6-5-12(16-13)9-14-8-11(2)3/h4-6,11,14H,1,7-10H2,2-3H3
InChIKeyXTFKMXQYXXXAHC-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

2-methyl-N-[[3-(prop-2-enoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62441488
N-[[5-(hexoxymethyl)thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558203
N-[[5-(cyclohexylmethoxymethyl)thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558833
N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 107557963
N-[[5-[(4-ethylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558452
N-[[5-[(3,5-difluorophenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558865
2-methyl-N-[[3-methyl-5-(prop-2-enoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62441502
N-[[5-(3-methylbutoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107558092
2-methyl-N-[[5-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558196
N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558674
N-methyl-N-[[5-[(2-methylpropylamino)methyl]thiophen-2-yl]methyl]butan-2-amine
CID 107555759
N,2,2-trimethyl-N-[[5-[(2-methylpropylamino)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107556559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 107557958) is 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine is C=CCOCc1ccc(CNCC(C)C)s1.
What is the InChIKey of 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is XTFKMXQYXXXAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-7-15-10-13-6-5-12(16-13)9-14-8-11(2)3/h4-6,11,14H,1,7-10H2,2-3H3.
What are the key properties of 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107557958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).