3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine

C16H17N3O2S — CID 94748726

IUPAC3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
SMILESNCCCn1c(Cc2cccs2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H17N3O2S/c17-4-2-5-19-13-9-15-14(20-10-21-15)8-12(13)18-16(19)7-11-3-1-6-22-11/h1,3,6,8-9H,2,4-5,7,10,17H2
InChIKeySFFCGNZAHLYOPF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.77
Rot. Bonds5

About 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine

3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine (PubChem CID 94748726) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine.

Molecular Properties

Compound Name3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
PubChem CID94748726
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
SMILESNCCCn1c(Cc2cccs2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H17N3O2S/c17-4-2-5-19-13-9-15-14(20-10-21-15)8-12(13)18-16(19)7-11-3-1-6-22-11/h1,3,6,8-9H,2,4-5,7,10,17H2
InChIKeySFFCGNZAHLYOPF-UHFFFAOYSA-N
XLogP2.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine with MolForge

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Related Compounds

3-[2-(thiophen-2-ylmethyl)benzimidazol-1-yl]propan-1-amine
CID 82144722
4-[2-(thiophen-2-ylmethyl)benzimidazol-1-yl]butan-1-amine
CID 82144723
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82145244
3-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propan-1-amine
CID 93209804
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
CID 82145615
3-(5,6-difluoro-2-thiophen-2-ylbenzimidazol-1-yl)propan-1-amine
CID 82146177
3-(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149589
1-(3-phenylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole
CID 19243007
2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 82142170
3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
CID 82145710
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837

Frequently Asked Questions

What is the IUPAC name of 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine?
The IUPAC name of 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine (CID 94748726) is 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine.
What is the SMILES notation for 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine?
The canonical SMILES for 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine is NCCCn1c(Cc2cccs2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine?
The InChIKey is SFFCGNZAHLYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-4-2-5-19-13-9-15-14(20-10-21-15)8-12(13)18-16(19)7-11-3-1-6-22-11/h1,3,6,8-9H,2,4-5,7,10,17H2.
What are the key properties of 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine?
3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine has a molecular weight of 315.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine is sourced from PubChem (CID 94748726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).