(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine

C12H22N2 — CID 131245397

IUPAC(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine
SMILESNC/C=C/CN1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H22N2/c13-8-3-4-9-14-10-7-11-5-1-2-6-12(11)14/h3-4,11-12H,1-2,5-10,13H2/b4-3+/t11-,12-/m0/s1
InChIKeyLQTZCQQXAXAEQG-QSKOYVBTSA-N
MW194.32 g/mol
LogP1.77
Rot. Bonds3

About (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine

(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine (PubChem CID 131245397) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine
PubChem CID131245397
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine
SMILESNC/C=C/CN1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H22N2/c13-8-3-4-9-14-10-7-11-5-1-2-6-12(11)14/h3-4,11-12H,1-2,5-10,13H2/b4-3+/t11-,12-/m0/s1
InChIKeyLQTZCQQXAXAEQG-QSKOYVBTSA-N
XLogP1.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
CID 77110447
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
CID 82749846
1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 77051233
1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-methylbutan-1-amine
CID 82750739
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750043
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]cyclopentanamine
CID 82750623
4-(2,3-dimethylpiperidin-1-yl)but-2-en-1-amine
CID 77110314
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine?
The IUPAC name of (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine (CID 131245397) is (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine?
The canonical SMILES for (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine is NC/C=C/CN1CC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine?
The InChIKey is LQTZCQQXAXAEQG-QSKOYVBTSA-N. The full InChI is InChI=1S/C12H22N2/c13-8-3-4-9-14-10-7-11-5-1-2-6-12(11)14/h3-4,11-12H,1-2,5-10,13H2/b4-3+/t11-,12-/m0/s1.
What are the key properties of (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine?
(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine has a molecular weight of 194.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine is sourced from PubChem (CID 131245397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).