1-but-3-enylindol-6-amine

C12H14N2 — CID 165471845

IUPAC1-but-3-enylindol-6-amine
SMILESC=CCCn1ccc2ccc(N)cc21
InChIInChI=1S/C12H14N2/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7,13H2
InChIKeyDITYFIOOOYMQAI-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.80
Rot. Bonds3

About 1-but-3-enylindol-6-amine

1-but-3-enylindol-6-amine (PubChem CID 165471845) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-but-3-enylindol-6-amine.

Molecular Properties

Compound Name1-but-3-enylindol-6-amine
PubChem CID165471845
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1-but-3-enylindol-6-amine
SMILESC=CCCn1ccc2ccc(N)cc21
InChIInChI=1S/C12H14N2/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7,13H2
InChIKeyDITYFIOOOYMQAI-UHFFFAOYSA-N
XLogP2.80
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylindol-6-amine?
The IUPAC name of 1-but-3-enylindol-6-amine (CID 165471845) is 1-but-3-enylindol-6-amine.
What is the SMILES notation for 1-but-3-enylindol-6-amine?
The canonical SMILES for 1-but-3-enylindol-6-amine is C=CCCn1ccc2ccc(N)cc21.
What is the InChIKey of 1-but-3-enylindol-6-amine?
The InChIKey is DITYFIOOOYMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7,13H2.
What are the key properties of 1-but-3-enylindol-6-amine?
1-but-3-enylindol-6-amine has a molecular weight of 186.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylindol-6-amine is sourced from PubChem (CID 165471845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).