N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine

C15H21N3 — CID 166275170

IUPACN-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine
SMILESC1=C[C@@H]2CC[C@H]1CC2NC1CCc2cn[nH]c2C1
InChIInChI=1S/C15H21N3/c1-3-11-4-2-10(1)7-14(11)17-13-6-5-12-9-16-18-15(12)8-13/h1,3,9-11,13-14,17H,2,4-8H2,(H,16,18)/t10-,11+,13?,14?/m0/s1
InChIKeyNVNIBVKMTBYAST-YWBBTBBSSA-N
MW243.35 g/mol
LogP2.21
Rot. Bonds2

About N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine

N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine (PubChem CID 166275170) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine.

Molecular Properties

Compound NameN-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine
PubChem CID166275170
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC NameN-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine
SMILESC1=C[C@@H]2CC[C@H]1CC2NC1CCc2cn[nH]c2C1
InChIInChI=1S/C15H21N3/c1-3-11-4-2-10(1)7-14(11)17-13-6-5-12-9-16-18-15(12)8-13/h1,3,9-11,13-14,17H,2,4-8H2,(H,16,18)/t10-,11+,13?,14?/m0/s1
InChIKeyNVNIBVKMTBYAST-YWBBTBBSSA-N
XLogP2.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine?
The IUPAC name of N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine (CID 166275170) is N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine.
What is the SMILES notation for N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine?
The canonical SMILES for N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine is C1=C[C@@H]2CC[C@H]1CC2NC1CCc2cn[nH]c2C1.
What is the InChIKey of N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine?
The InChIKey is NVNIBVKMTBYAST-YWBBTBBSSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-11-4-2-10(1)7-14(11)17-13-6-5-12-9-16-18-15(12)8-13/h1,3,9-11,13-14,17H,2,4-8H2,(H,16,18)/t10-,11+,13?,14?/m0/s1.
What are the key properties of N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine?
N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine has a molecular weight of 243.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-4,5,6,7-tetrahydro-1H-indazol-6-amine is sourced from PubChem (CID 166275170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).