1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine

C22H39N — CID 171629280

IUPAC1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine
SMILESCC(N)(CC1CC2CCCCC2C1)CC1CC2CCCCC2C1
InChIInChI=1S/C22H39N/c1-22(23,14-16-10-18-6-2-3-7-19(18)11-16)15-17-12-20-8-4-5-9-21(20)13-17/h16-21H,2-15,23H2,1H3
InChIKeyYPYUWMCQUOPYBN-UHFFFAOYSA-N
MW317.56 g/mol
LogP5.92
Rot. Bonds4

About 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine

1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine (PubChem CID 171629280) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine
PubChem CID171629280
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC Name1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine
SMILESCC(N)(CC1CC2CCCCC2C1)CC1CC2CCCCC2C1
InChIInChI=1S/C22H39N/c1-22(23,14-16-10-18-6-2-3-7-19(18)11-16)15-17-12-20-8-4-5-9-21(20)13-17/h16-21H,2-15,23H2,1H3
InChIKeyYPYUWMCQUOPYBN-UHFFFAOYSA-N
XLogP5.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine with MolForge

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Related Compounds

3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol
CID 102371732
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropan-2-ol
CID 19985530
1-[(3S)-3-bicyclo[4.2.0]octanyl]-2-methylpropan-2-amine
CID 167252807
8-(2,2-dimethylpropyl)bicyclo[4.3.1]decane
CID 140778092
1-cyclopentyl-2-methylpentan-2-amine
CID 65020465
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol
CID 175483621
2-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2,3-dimethylbutan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59955489
CID 159099716
CID 159099716
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
2-amino-1-cyclohexylpropan-2-ol
CID 57094409
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
(3-cyclohexylcyclopentyl)methanamine
CID 83636273

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine?
The IUPAC name of 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine (CID 171629280) is 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine is CC(N)(CC1CC2CCCCC2C1)CC1CC2CCCCC2C1.
What is the InChIKey of 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine?
The InChIKey is YPYUWMCQUOPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N/c1-22(23,14-16-10-18-6-2-3-7-19(18)11-16)15-17-12-20-8-4-5-9-21(20)13-17/h16-21H,2-15,23H2,1H3.
What are the key properties of 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine?
1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine has a molecular weight of 317.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 171629280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).