N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H21NOS — CID 80729235

IUPACN-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1cc(CNCCC)sc1C
InChIInChI=1S/C13H21NOS/c1-4-6-14-9-13-8-12(11(3)16-13)10-15-7-5-2/h5,8,14H,2,4,6-7,9-10H2,1,3H3
InChIKeyXMLNBBCHCVMCCZ-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.26
Rot. Bonds8

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

N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80729235) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80729235
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1cc(CNCCC)sc1C
InChIInChI=1S/C13H21NOS/c1-4-6-14-9-13-8-12(11(3)16-13)10-15-7-5-2/h5,8,14H,2,4,6-7,9-10H2,1,3H3
InChIKeyXMLNBBCHCVMCCZ-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80719848
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80734057
N-[[3-(prop-2-enoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62442648
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720806
N-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 81342343
N-[[4-[[ethyl(methyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80727288
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80729235) is N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine is C=CCOCc1cc(CNCCC)sc1C.
What is the InChIKey of N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is XMLNBBCHCVMCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-6-14-9-13-8-12(11(3)16-13)10-15-7-5-2/h5,8,14H,2,4,6-7,9-10H2,1,3H3.
What are the key properties of N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80729235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).