(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine

C13H22ClN — CID 103902378

IUPAC(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine
SMILESC=C(Cl)CNC1[C@@H]2CCCC[C@@H]2C1(C)C
InChIInChI=1S/C13H22ClN/c1-9(14)8-15-12-10-6-4-5-7-11(10)13(12,2)3/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12?/m1/s1
InChIKeyMRRNQPPXJPATJT-UBNQGINQSA-N
MW227.78 g/mol
LogP3.54
Rot. Bonds3

About (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine

(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine (PubChem CID 103902378) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine
PubChem CID103902378
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine
SMILESC=C(Cl)CNC1[C@@H]2CCCC[C@@H]2C1(C)C
InChIInChI=1S/C13H22ClN/c1-9(14)8-15-12-10-6-4-5-7-11(10)13(12,2)3/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12?/m1/s1
InChIKeyMRRNQPPXJPATJT-UBNQGINQSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

N-ethyl-9,9-dimethylbicyclo[5.2.0]nonan-8-amine
CID 81422931
(2R)-1-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propan-2-ol
CID 103906690
14,14-dimethyl-N-propylbicyclo[10.2.0]tetradecan-13-amine
CID 81422701
7,7-dimethyl-N-propylbicyclo[3.2.0]heptan-6-amine
CID 81422181
2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol
CID 103816162
N-(2-chloroprop-2-enyl)-2-methylcyclohexan-1-amine
CID 60688914
(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine
CID 103816158
9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-2-carbonyl chloride
CID 140510781
N-(2-chloroprop-2-enyl)-2-methylcyclobutan-1-amine
CID 130171656
7,7-dimethyl-1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene
CID 85195042
2-chloro-N-[(1S)-1-cyclopentylethyl]prop-2-en-1-amine
CID 81394329
N-(2-chloroprop-2-enyl)-3-ethylcyclohexan-1-amine
CID 64741238

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine (CID 103902378) is (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine is C=C(Cl)CNC1[C@@H]2CCCC[C@@H]2C1(C)C.
What is the InChIKey of (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine?
The InChIKey is MRRNQPPXJPATJT-UBNQGINQSA-N. The full InChI is InChI=1S/C13H22ClN/c1-9(14)8-15-12-10-6-4-5-7-11(10)13(12,2)3/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12?/m1/s1.
What are the key properties of (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine?
(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine has a molecular weight of 227.78 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 103902378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).