(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

C9H17NO — CID 129413344

IUPAC(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@H]1CO[C@H]2CCC[C@@H](N)[C@H]21
InChIInChI=1S/C9H17NO/c1-6-5-11-8-4-2-3-7(10)9(6)8/h6-9H,2-5,10H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyCZQVELRAWNYYQS-UYXSQOIJSA-N
MW155.24 g/mol
LogP1.15
Rot. Bonds

About (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 129413344) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID129413344
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@H]1CO[C@H]2CCC[C@@H](N)[C@H]21
InChIInChI=1S/C9H17NO/c1-6-5-11-8-4-2-3-7(10)9(6)8/h6-9H,2-5,10H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyCZQVELRAWNYYQS-UYXSQOIJSA-N
XLogP1.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine with MolForge

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Related Compounds

(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
CID 112757608
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
(1S)-2-methylcyclopentan-1-amine
CID 154545726
(3S,3aR,9aR)-3-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]furan
CID 101159206
trans-(1S,2S)-2-methylcyclopentan-1-amine;hydrochloride
CID 13184369
(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine
CID 100664845
cis-(1R,2S)-2-methylcyclohexan-1-amine
CID 638182
2-(oxolan-2-yl)cyclopentan-1-amine
CID 45098422
cis-(1R,2S)-cyclopentane-1,2-diamine;dihydrochloride
CID 66730598
platinum;trans-(1R,2R)-cyclopentane-1,2-diamine
CID 87290141
3-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 43367065
(3aR,6S)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 118370032

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 129413344) is (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is C[C@H]1CO[C@H]2CCC[C@@H](N)[C@H]21.
What is the InChIKey of (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is CZQVELRAWNYYQS-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H17NO/c1-6-5-11-8-4-2-3-7(10)9(6)8/h6-9H,2-5,10H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 155.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 129413344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).