(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine

C16H23NSe — CID 101443438

IUPAC(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine
SMILESCC1(C)[C@@H]2C[C@@H]([Se]c3ccccc3)[C@](C)(N)C[C@@H]21
InChIInChI=1S/C16H23NSe/c1-15(2)12-9-14(16(3,17)10-13(12)15)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10,17H2,1-3H3/t12-,13+,14-,16-/m1/s1
InChIKeyIXPVQBHSLNIVGI-HLPPOEQASA-N
MW308.33 g/mol
LogP2.59
Rot. Bonds2

About (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine

(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine (PubChem CID 101443438) has the molecular formula C16H23NSe and a molecular weight of 308.33 g/mol. Its IUPAC name is (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine.

Molecular Properties

Compound Name(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine
PubChem CID101443438
Molecular FormulaC16H23NSe
Molecular Weight308.33 g/mol
Exact Mass309.10
IUPAC Name(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine
SMILESCC1(C)[C@@H]2C[C@@H]([Se]c3ccccc3)[C@](C)(N)C[C@@H]21
InChIInChI=1S/C16H23NSe/c1-15(2)12-9-14(16(3,17)10-13(12)15)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10,17H2,1-3H3/t12-,13+,14-,16-/m1/s1
InChIKeyIXPVQBHSLNIVGI-HLPPOEQASA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine?
The IUPAC name of (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine (CID 101443438) is (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine.
What is the SMILES notation for (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine?
The canonical SMILES for (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine is CC1(C)[C@@H]2C[C@@H]([Se]c3ccccc3)[C@](C)(N)C[C@@H]21.
What is the InChIKey of (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine?
The InChIKey is IXPVQBHSLNIVGI-HLPPOEQASA-N. The full InChI is InChI=1S/C16H23NSe/c1-15(2)12-9-14(16(3,17)10-13(12)15)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10,17H2,1-3H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine?
(1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine has a molecular weight of 308.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R)-3,7,7-trimethyl-4-phenylselanylbicyclo[4.1.0]heptan-3-amine is sourced from PubChem (CID 101443438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).