1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine

C13H23NO2S — CID 79493483

IUPAC1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine
SMILESCCCNC(CCc1cccs1)C(OC)OC
InChIInChI=1S/C13H23NO2S/c1-4-9-14-12(13(15-2)16-3)8-7-11-6-5-10-17-11/h5-6,10,12-14H,4,7-9H2,1-3H3
InChIKeyPVNUIEOYMUCBCU-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.67
Rot. Bonds9

About 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine

1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine (PubChem CID 79493483) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine.

Molecular Properties

Compound Name1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine
PubChem CID79493483
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine
SMILESCCCNC(CCc1cccs1)C(OC)OC
InChIInChI=1S/C13H23NO2S/c1-4-9-14-12(13(15-2)16-3)8-7-11-6-5-10-17-11/h5-6,10,12-14H,4,7-9H2,1-3H3
InChIKeyPVNUIEOYMUCBCU-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-1-phenyl-N-propyl-4-thiophen-2-ylbutan-2-amine
CID 116773230
1-cyclopropyl-1-methoxy-N-propyl-4-thiophen-2-ylbutan-2-amine
CID 116722695
2-methyl-N-propyl-6-thiophen-2-ylhexan-3-amine
CID 63775526
1-methoxy-N-propyl-5-thiophen-2-ylpentan-2-amine
CID 63775708
N-propyl-1-thiophen-2-yldecan-3-amine
CID 115860884
1-(4-methoxyphenyl)-N-propyl-4-thiophen-2-ylbutan-2-amine
CID 63775376
1-(1-ethoxycyclopentyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 116762402
1-(4-iodophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861151
2-ethyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63774829
N-propyl-1-pyridin-4-yl-4-thiophen-2-ylbutan-2-amine
CID 63775624
1-(2-methylphenyl)-N-propyl-5-thiophen-2-ylpentan-3-amine
CID 105150378
1-(2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63775444

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine?
The IUPAC name of 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine (CID 79493483) is 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine.
What is the SMILES notation for 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine?
The canonical SMILES for 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine is CCCNC(CCc1cccs1)C(OC)OC.
What is the InChIKey of 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine?
The InChIKey is PVNUIEOYMUCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-9-14-12(13(15-2)16-3)8-7-11-6-5-10-17-11/h5-6,10,12-14H,4,7-9H2,1-3H3.
What are the key properties of 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine?
1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine has a molecular weight of 257.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-N-propyl-4-thiophen-2-ylbutan-2-amine is sourced from PubChem (CID 79493483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).