(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine

C14H28N2 — CID 124552270

IUPAC(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H28N2/c1-11(2)14(15)10-16-8-7-12-5-3-4-6-13(12)9-16/h11-14H,3-10,15H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySNFUJVJQOTZTSH-MGPQQGTHSA-N
MW224.39 g/mol
LogP2.48
Rot. Bonds3

About (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine

(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine (PubChem CID 124552270) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
PubChem CID124552270
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H28N2/c1-11(2)14(15)10-16-8-7-12-5-3-4-6-13(12)9-16/h11-14H,3-10,15H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySNFUJVJQOTZTSH-MGPQQGTHSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43620484
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
CID 124839971
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclohexylethanamine
CID 104744955
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethanamine;hydrochloride
CID 130157372
1-(3,4-dimethylpiperazin-1-yl)-3-methylbutan-2-amine
CID 63621228
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
CID 112561296
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine (CID 124552270) is (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine is CC(C)[C@H](N)CN1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine?
The InChIKey is SNFUJVJQOTZTSH-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H28N2/c1-11(2)14(15)10-16-8-7-12-5-3-4-6-13(12)9-16/h11-14H,3-10,15H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine?
(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine has a molecular weight of 224.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 124552270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).