(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine

C12H24N2 — CID 130623539

IUPAC(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
SMILESCC[C@@H](N)CN1CC2CCCCC2C1
InChIInChI=1S/C12H24N2/c1-2-12(13)9-14-7-10-5-3-4-6-11(10)8-14/h10-12H,2-9,13H2,1H3/t10?,11?,12-/m1/s1
InChIKeyVWBUKSNMYNITTI-HTAVTVPLSA-N
MW196.34 g/mol
LogP1.85
Rot. Bonds3

About (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine

(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine (PubChem CID 130623539) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine.

Molecular Properties

Compound Name(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
PubChem CID130623539
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
SMILESCC[C@@H](N)CN1CC2CCCCC2C1
InChIInChI=1S/C12H24N2/c1-2-12(13)9-14-7-10-5-3-4-6-11(10)8-14/h10-12H,2-9,13H2,1H3/t10?,11?,12-/m1/s1
InChIKeyVWBUKSNMYNITTI-HTAVTVPLSA-N
XLogP1.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-amine
CID 115560295
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
CID 124839971
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
1-(3-propylazetidin-1-yl)butan-2-amine
CID 79678155
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-2-amine
CID 131185792
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130628620
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43620484
(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
CID 124552270
(2R)-1-(4-methylazepan-1-yl)butan-2-amine
CID 130522357
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 21427660

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine?
The IUPAC name of (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine (CID 130623539) is (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine.
What is the SMILES notation for (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine?
The canonical SMILES for (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine is CC[C@@H](N)CN1CC2CCCCC2C1.
What is the InChIKey of (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine?
The InChIKey is VWBUKSNMYNITTI-HTAVTVPLSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-12(13)9-14-7-10-5-3-4-6-11(10)8-14/h10-12H,2-9,13H2,1H3/t10?,11?,12-/m1/s1.
What are the key properties of (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine?
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine has a molecular weight of 196.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine is sourced from PubChem (CID 130623539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).