2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine

C14H30N2 — CID 161009351

IUPAC2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine
SMILESCC(C)(C)N1CCC2CCCCC2C1.CN
InChIInChI=1S/C13H25N.CH5N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-2/h11-12H,4-10H2,1-3H3;2H2,1H3
InChIKeyTWXSXKQHCVRWDX-UHFFFAOYSA-N
MW226.41 g/mol
LogP2.87
Rot. Bonds

About 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine

2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine (PubChem CID 161009351) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine.

Molecular Properties

Compound Name2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine
PubChem CID161009351
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine
SMILESCC(C)(C)N1CCC2CCCCC2C1.CN
InChIInChI=1S/C13H25N.CH5N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-2/h11-12H,4-10H2,1-3H3;2H2,1H3
InChIKeyTWXSXKQHCVRWDX-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine with MolForge

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Related Compounds

(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 177091960
1-tert-butyl-4-[(3R)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629990
1-tert-butyl-4-[(3S)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629837
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-amine
CID 43810988
(1R,6S)-8-tert-butyl-8-azabicyclo[4.3.1]decan-10-ol
CID 139039444
2-tert-butyl-7-propan-2-yl-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 156551467
2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
CID 126571223
(1-tert-butylazepan-3-yl)methanamine
CID 84659780
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
1-tert-butyl-3-(6-tert-butylpiperidin-2-yl)piperidine
CID 134524957
2-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 130417829

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine?
The IUPAC name of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine (CID 161009351) is 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine.
What is the SMILES notation for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine?
The canonical SMILES for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine is CC(C)(C)N1CCC2CCCCC2C1.CN.
What is the InChIKey of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine?
The InChIKey is TWXSXKQHCVRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.CH5N/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-2/h11-12H,4-10H2,1-3H3;2H2,1H3.
What are the key properties of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine?
2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine has a molecular weight of 226.41 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine is sourced from PubChem (CID 161009351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).