1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine

C14H19N3 — CID 66635764

IUPAC1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine
SMILESNC1=CCC2C(=C1)CCN2C1=CCC(N)C=C1
InChIInChI=1S/C14H19N3/c15-11-1-4-13(5-2-11)17-8-7-10-9-12(16)3-6-14(10)17/h1,3-5,9,11,14H,2,6-8,15-16H2
InChIKeyZRGLUKXVDJCEEF-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.40
Rot. Bonds1

About 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine

1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine (PubChem CID 66635764) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine.

Molecular Properties

Compound Name1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine
PubChem CID66635764
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine
SMILESNC1=CCC2C(=C1)CCN2C1=CCC(N)C=C1
InChIInChI=1S/C14H19N3/c15-11-1-4-13(5-2-11)17-8-7-10-9-12(16)3-6-14(10)17/h1,3-5,9,11,14H,2,6-8,15-16H2
InChIKeyZRGLUKXVDJCEEF-UHFFFAOYSA-N
XLogP1.40
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine?
The IUPAC name of 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine (CID 66635764) is 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine.
What is the SMILES notation for 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine?
The canonical SMILES for 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine is NC1=CCC2C(=C1)CCN2C1=CCC(N)C=C1.
What is the InChIKey of 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine?
The InChIKey is ZRGLUKXVDJCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-11-1-4-13(5-2-11)17-8-7-10-9-12(16)3-6-14(10)17/h1,3-5,9,11,14H,2,6-8,15-16H2.
What are the key properties of 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine?
1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine has a molecular weight of 229.33 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexa-1,5-dien-1-yl)-2,3,7,7a-tetrahydroindol-5-amine is sourced from PubChem (CID 66635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).