4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline

C17H24N2OS — CID 57231919

IUPAC4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline
SMILESCCC(CNC(C)Cc1ccsc1)Oc1ccc(N)cc1
InChIInChI=1S/C17H24N2OS/c1-3-16(20-17-6-4-15(18)5-7-17)11-19-13(2)10-14-8-9-21-12-14/h4-9,12-13,16,19H,3,10-11,18H2,1-2H3
InChIKeyLTGPOBKHJJJANY-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.71
Rot. Bonds8

About 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline

4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline (PubChem CID 57231919) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline.

Molecular Properties

Compound Name4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline
PubChem CID57231919
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline
SMILESCCC(CNC(C)Cc1ccsc1)Oc1ccc(N)cc1
InChIInChI=1S/C17H24N2OS/c1-3-16(20-17-6-4-15(18)5-7-17)11-19-13(2)10-14-8-9-21-12-14/h4-9,12-13,16,19H,3,10-11,18H2,1-2H3
InChIKeyLTGPOBKHJJJANY-UHFFFAOYSA-N
XLogP3.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(1-thiophen-3-ylpropan-2-ylamino)pentan-3-yloxy]phenyl]methanesulfonamide
CID 57060861
2-(4-aminophenoxy)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 61471803
N-[(4-ethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223007
N-ethyl-1-[4-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 115494944
N'-methyl-N'-propan-2-yl-N-(1-thiophen-3-ylpropan-2-yl)ethane-1,2-diamine
CID 115715971
1-(4-bromophenoxy)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61223351
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
CID 103246488
(E)-N-(1-thiophen-3-ylpropan-2-yl)but-2-en-1-amine
CID 107898855
1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61222794
N-(2-fluoroethyl)-1-thiophen-3-ylpropan-2-amine
CID 80694035
N-[2-(3-methylbutoxy)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 54956098
5-ethoxy-3-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,3-diamine
CID 80739473

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline?
The IUPAC name of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline (CID 57231919) is 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline.
What is the SMILES notation for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline?
The canonical SMILES for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline is CCC(CNC(C)Cc1ccsc1)Oc1ccc(N)cc1.
What is the InChIKey of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline?
The InChIKey is LTGPOBKHJJJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-16(20-17-6-4-15(18)5-7-17)11-19-13(2)10-14-8-9-21-12-14/h4-9,12-13,16,19H,3,10-11,18H2,1-2H3.
What are the key properties of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline?
4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline has a molecular weight of 304.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)butan-2-yloxy]aniline is sourced from PubChem (CID 57231919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).