[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine

C12H23NO — CID 125456350

IUPAC[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine
SMILESCC(C)[C@@H]1CC[C@H]2OCC[C@@]2(CN)C1
InChIInChI=1S/C12H23NO/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11H,3-8,13H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyFSTKYPRZOTYYKK-UTUOFQBUSA-N
MW197.32 g/mol
LogP2.18
Rot. Bonds2

About [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine

[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine (PubChem CID 125456350) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine.

Molecular Properties

Compound Name[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine
PubChem CID125456350
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine
SMILESCC(C)[C@@H]1CC[C@H]2OCC[C@@]2(CN)C1
InChIInChI=1S/C12H23NO/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11H,3-8,13H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyFSTKYPRZOTYYKK-UTUOFQBUSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine with MolForge

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Related Compounds

[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol
CID 125458736
2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-ylmethanamine
CID 126827532
[4-(oxolan-2-yl)oxan-4-yl]methanamine
CID 165486804
1-(aminomethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-4-propan-2-ylcyclohexan-1-amine
CID 62703920
3-(aminomethyl)-2-methyl-N,N-bis(3-methylbutyl)oxolan-3-amine
CID 107869444
[1-(oxolan-2-ylmethoxy)-4-propan-2-ylcyclohexyl]methanamine
CID 62107413
[4-(4-propan-2-ylcyclohexyl)morpholin-2-yl]methanamine
CID 114397877
[1-[3-(oxolan-2-yl)propyl]-4-propan-2-ylcyclohexyl]methanamine
CID 65424498
[1-(2-methyl-1,4-oxazepan-4-yl)-4-propan-2-ylcyclohexyl]methanamine
CID 62988984
3-(aminomethyl)-2-methyl-N,N-bis(2-methylpropyl)oxolan-3-amine
CID 82719159
N'-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-N,N,N'-trimethylethane-1,2-diamine
CID 107449117
3-(aminomethyl)-N-cyclopropyl-N,2-dimethyloxolan-3-amine
CID 82717506

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine?
The IUPAC name of [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine (CID 125456350) is [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine.
What is the SMILES notation for [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine?
The canonical SMILES for [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine is CC(C)[C@@H]1CC[C@H]2OCC[C@@]2(CN)C1.
What is the InChIKey of [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine?
The InChIKey is FSTKYPRZOTYYKK-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11H,3-8,13H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine?
[(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine has a molecular weight of 197.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanamine is sourced from PubChem (CID 125456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).