(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine

C11H15N — CID 125469342

IUPAC(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine
SMILESCC[C@@]1(C)Cc2c(N)cccc21
InChIInChI=1S/C11H15N/c1-3-11(2)7-8-9(11)5-4-6-10(8)12/h4-6H,3,7,12H2,1-2H3/t11-/m0/s1
InChIKeyCPLDNYKQTKIVDY-NSHDSACASA-N
MW161.25 g/mol
LogP2.49
Rot. Bonds1

About (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine

(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine (PubChem CID 125469342) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine.

Molecular Properties

Compound Name(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine
PubChem CID125469342
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine
SMILESCC[C@@]1(C)Cc2c(N)cccc21
InChIInChI=1S/C11H15N/c1-3-11(2)7-8-9(11)5-4-6-10(8)12/h4-6H,3,7,12H2,1-2H3/t11-/m0/s1
InChIKeyCPLDNYKQTKIVDY-NSHDSACASA-N
XLogP2.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethylaniline
CID 7248
2,5-Dimethylaniline
CID 7259
2,4,5-Trimethylaniline
CID 8717
2-Ethylaniline
CID 11357
2,3-Dimethylaniline
CID 6893
3-Ethylaniline
CID 11475
2-Isopropylaniline
CID 12561
2-Propylaniline
CID 15759
4-Tert-Butylaniline
CID 69861
(R)-6,6'-Dimethyl-1,1'-biphenyl-2,2'-diyldiamine
CID 882241
Trifluoromethyl toluidine
CID 2735932
2-tert-Butylaniline
CID 80574

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine?
The IUPAC name of (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine (CID 125469342) is (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine.
What is the SMILES notation for (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine?
The canonical SMILES for (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine is CC[C@@]1(C)Cc2c(N)cccc21.
What is the InChIKey of (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine?
The InChIKey is CPLDNYKQTKIVDY-NSHDSACASA-N. The full InChI is InChI=1S/C11H15N/c1-3-11(2)7-8-9(11)5-4-6-10(8)12/h4-6H,3,7,12H2,1-2H3/t11-/m0/s1.
What are the key properties of (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine?
(7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine has a molecular weight of 161.25 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine is sourced from PubChem (CID 125469342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).