(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine

C11H21N — CID 166959719

IUPAC(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
SMILESC[C@H]1CC[C@@H](N)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H21N/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h7-11H,3-6,12H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyIJJBSAIAWAJUQV-FBDQPXRJSA-N
MW167.30 g/mol
LogP2.41
Rot. Bonds

About (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine

(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine (PubChem CID 166959719) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine.

Molecular Properties

Compound Name(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
PubChem CID166959719
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
SMILESC[C@H]1CC[C@@H](N)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H21N/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h7-11H,3-6,12H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyIJJBSAIAWAJUQV-FBDQPXRJSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine?
The IUPAC name of (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine (CID 166959719) is (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine.
What is the SMILES notation for (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine?
The canonical SMILES for (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine is C[C@H]1CC[C@@H](N)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine?
The InChIKey is IJJBSAIAWAJUQV-FBDQPXRJSA-N. The full InChI is InChI=1S/C11H21N/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h7-11H,3-6,12H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine?
(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine has a molecular weight of 167.30 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine is sourced from PubChem (CID 166959719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).