(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine

C10H15N — CID 134458823

IUPAC(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine
SMILESCN(C)[C@@H]1CC[C@H]2C#C[C@H]2C1
InChIInChI=1S/C10H15N/c1-11(2)10-6-5-8-3-4-9(8)7-10/h8-10H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyMTLSGZPALPMXKE-KXUCPTDWSA-N
MW149.24 g/mol
LogP1.35
Rot. Bonds1

About (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine

(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine (PubChem CID 134458823) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine.

Molecular Properties

Compound Name(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine
PubChem CID134458823
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine
SMILESCN(C)[C@@H]1CC[C@H]2C#C[C@H]2C1
InChIInChI=1S/C10H15N/c1-11(2)10-6-5-8-3-4-9(8)7-10/h8-10H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyMTLSGZPALPMXKE-KXUCPTDWSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine?
The IUPAC name of (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine (CID 134458823) is (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine.
What is the SMILES notation for (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine?
The canonical SMILES for (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine is CN(C)[C@@H]1CC[C@H]2C#C[C@H]2C1.
What is the InChIKey of (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine?
The InChIKey is MTLSGZPALPMXKE-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H15N/c1-11(2)10-6-5-8-3-4-9(8)7-10/h8-10H,5-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine?
(1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine has a molecular weight of 149.24 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-N,N-dimethylbicyclo[4.2.0]oct-7-yn-3-amine is sourced from PubChem (CID 134458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).