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

C15H30N2 — CID 124839971

IUPAC(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
SMILESCC[C@H](C)[C@H](N)CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H30N2/c1-3-12(2)15(16)11-17-9-8-13-6-4-5-7-14(13)10-17/h12-15H,3-11,16H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyKKIVHKXLMQQSPC-LJISPDSOSA-N
MW238.42 g/mol
LogP2.87
Rot. Bonds4

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

(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine (PubChem CID 124839971) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine.

Molecular Properties

Compound Name(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
PubChem CID124839971
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
SMILESCC[C@H](C)[C@H](N)CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H30N2/c1-3-12(2)15(16)11-17-9-8-13-6-4-5-7-14(13)10-17/h12-15H,3-11,16H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyKKIVHKXLMQQSPC-LJISPDSOSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

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-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-methylpentan-2-amine
CID 79935985
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclohexylethanamine
CID 104744955
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
1-(4,4-dimethylpiperidin-1-yl)-3-methylpentan-2-amine
CID 62932695
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine?
The IUPAC name of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine (CID 124839971) is (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine.
What is the SMILES notation for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine?
The canonical SMILES for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine is CC[C@H](C)[C@H](N)CN1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine?
The InChIKey is KKIVHKXLMQQSPC-LJISPDSOSA-N. The full InChI is InChI=1S/C15H30N2/c1-3-12(2)15(16)11-17-9-8-13-6-4-5-7-14(13)10-17/h12-15H,3-11,16H2,1-2H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine?
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine has a molecular weight of 238.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine is sourced from PubChem (CID 124839971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).